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Chemical ID: 5875498

CCC(c1nc2ccccc2c(=O)n1c3ccc(c(c3)C)C)N(CC)C(=O)c4cccc(c4)C(F)(F)F

Chemical ID:

5875498

Name [?]:

N-[1-[3-(3,4-dimethylphenyl)-4-oxo-quinazolin-2-yl]propyl]-N-ethyl-3-(trifluoromethyl)benzamide

SMILES [?]:

CCC(c1nc2ccccc2c(=O)n1c3ccc(c(c3)C)C)N(CC)C(=O)c4cccc(c4)C(F)(F)F

InChi [?]:

InChI=1/C29H28F3N3O2/c1-5-25(34(6-2)27(36)20-10-9-11-21(17-20)29(30,31)32)26-33-24-13-8-7-12-23(24)28(37)35(26)22-15-14-18(3)19(4)16-22/h7-17,25H,5-6H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,25,22,21,2,24,9,8,30,29,31,10,7,17,16,20,33,18,19,28,32,15,11,6,3,4,26,12,34,35,36,37,5,23,14,27,13/E:(30,31,32)/rA:37cCCCCNCCCCCCCONCCCCCCCCNCCCOCCCCCCCFFF/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;s11;d12;s4s12;s14;s15;d16;s17;d18;d15s19;s19;s18;s3;s23;s24;s23;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₈F₃N₃O₂
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	13.583
Area:	688.32
Solvation:	-3.62498
Coulombic:	-61.458

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	507.547
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	6.78
LogP (Chemaxon):	6.65

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