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Chemical ID: 6004547

Cc1cccc(c1)c2nnc(s2)NC(=O)CCNC(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F

Chemical ID:

6004547

Name [?]:

N-[2-[[5-(m-tolyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]-3,5-bis(trifluoromethyl)benzamide

SMILES [?]:

Cc1cccc(c1)c2nnc(s2)NC(=O)CCNC(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F

InChi [?]:

InChI=1/C21H16F6N4O2S/c1-11-3-2-4-12(7-11)18-30-31-19(34-18)29-16(32)5-6-28-17(33)13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h2-4,7-10H,5-6H2,1H3,(H,28,33)(H,29,31,32)

InChi Info:

AuxInfo=1/1/N:1,4,3,5,16,17,7,22,26,24,2,6,21,23,25,14,19,8,11,31,27,32,33,34,28,29,30,18,13,9,10,15,20,12/E:(8,9)(14,15)(20,21)(22,23,24,25,26,27)/rA:34nCCCCCCCCNNCSNCOCCNCOCCCCCCCFFFCFFF/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;s27;s27;s27;s23;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₆F₆N₄O₂S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1706
Area:	700.536
Solvation:	-6.34281
Coulombic:	-82.1195

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	502.434
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.8
LogP (Chemaxon):	4.66

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