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Chemical ID: 5894131

CCCNC(=O)c1cc(ccc1N2CCCC2)NC(=O)Nc3ccc(c(c3)Cl)F

Chemical ID:

5894131

Name [?]:

5-[(3-chloro-4-fluoro-phenyl)carbamoylamino]-N-propyl-2-pyrrolidin-1-yl-benzamide

SMILES [?]:

CCCNC(=O)c1cc(ccc1N2CCCC2)NC(=O)Nc3ccc(c(c3)Cl)F

InChi [?]:

InChI=1/C21H24ClFN4O2/c1-2-9-24-20(28)16-12-14(6-8-19(16)27-10-3-4-11-27)25-21(29)26-15-5-7-18(23)17(22)13-15/h5-8,12-13H,2-4,9-11H2,1H3,(H,24,28)(H2,25,26,29)

InChi Info:

AuxInfo=1/1/N:1,2,15,16,23,10,24,11,3,14,17,8,27,9,22,7,26,25,12,5,19,28,29,4,18,21,13,6,20/E:(3,4)(10,11)/rA:29nCCCNCOCCCCCCNCCCCNCONCCCCCCClF/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;s13;s14;s15;s13s16;s9;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄ClFN₄O₂
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4012
Area:	645.344
Solvation:	-4.73244
Coulombic:	-64.7608

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	418.892
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	4.17
LogP (Chemaxon):	4.46

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