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Chemical ID: 6031853

c1ccc(c(c1)CN(Cc2ccc(cc2)F)Cc3nc(cs3)C(=O)N4CCCC4)F

Chemical ID:

6031853

Name [?]:

[2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]thiazol-4-yl]-pyrrolidin-1-yl-methanone

SMILES [?]:

c1ccc(c(c1)CN(Cc2ccc(cc2)F)Cc3nc(cs3)C(=O)N4CCCC4)F

InChi [?]:

InChI=1/C23H23F2N3OS/c24-19-9-7-17(8-10-19)13-27(14-18-5-1-2-6-20(18)25)15-22-26-21(16-30-22)23(29)28-11-3-4-12-28/h1-2,5-10,16H,3-4,11-15H2

InChi Info:

AuxInfo=1/0/N:1,2,27,28,6,3,11,15,12,14,26,29,9,7,17,21,10,5,13,4,20,18,23,16,30,19,8,25,24,22/E:(3,4)(7,8)(9,10)(11,12)/rA:30cCCCCCCCNCCCCCCCFCCNCCSCONCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;s17;d18;s19;d20;s18s21;s20;d23;s23;s25;s26;s27;s25s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₃F₂N₃OS
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	9.88167
Area:	576.846
Solvation:	-4.53948
Coulombic:	-38.2588

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	427.511
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.1
LogP (Chemaxon):	4.25

Name Annotations

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

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