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Chemical ID: 5894345

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

Chemical ID:

5894345

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C21H24ClFN4O3/c1-30-11-8-24-20(28)16-12-14(5-7-19(16)27-9-2-3-10-27)25-21(29)26-15-4-6-18(23)17(22)13-15/h4-7,12-13H,2-3,8-11H2,1H3,(H,24,28)(H2,25,26,29)

InChi Info:

AuxInfo=1/1/N:1,16,17,24,11,25,12,4,15,18,3,9,28,10,23,8,27,26,13,6,20,29,30,5,19,22,14,7,21,2/E:(2,3)(9,10)/rA:30nCOCCNCOCCCCCCNCCCCNCONCCCCCCClF/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;s14;s15;s16;s14s17;s10;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄ClFN₄O₃
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2557
Area:	664.486
Solvation:	-6.35645
Coulombic:	-71.688

Bond Count [?]

All:	32
Single:	24
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	434.892
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	3.2
LogP (Chemaxon):	3.49

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value