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Chemical ID: 6025406

Cc1ccsc1CN(Cc2ccccc2)C(=O)CN(CCCOC)C(=O)c3cccc(c3)C(F)(F)F

Chemical ID:

6025406

Name [?]:

N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(3-methoxypropyl)-3-(trifluoromethyl)benzamide

SMILES [?]:

Cc1ccsc1CN(Cc2ccccc2)C(=O)CN(CCCOC)C(=O)c3cccc(c3)C(F)(F)F

InChi [?]:

InChI=1/C27H29F3N2O3S/c1-20-12-15-36-24(20)18-32(17-21-8-4-3-5-9-21)25(33)19-31(13-7-14-35-2)26(34)22-10-6-11-23(16-22)27(28,29)30/h3-6,8-12,15-16H,7,13-14,17-19H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,24,13,12,14,29,21,11,15,28,30,3,20,22,4,32,9,7,18,2,10,27,31,6,16,25,33,34,35,36,19,8,17,26,23,5/E:(4,5)(8,9)(28,29,30)/rA:36nCCCCSCCNCCCCCCCCOCNCCCOCCOCCCCCCCFFF/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;s20;s21;s22;s23;s19;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₉F₃N₂O₃S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8037
Area:	702.609
Solvation:	-5.76152
Coulombic:	-62.8827

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	14
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	518.592
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.6
LogP (Chemaxon):	4.57

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value