3-cyano-N-[1,4-dimethyl-3-[1-[(3R)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidin-4-yl]indol-5-yl]benzamide

C27H27F3N4O3 — CID 118865544

IUPAC3-cyano-N-[1,4-dimethyl-3-[1-[(3R)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidin-4-yl]indol-5-yl]benzamide
SMILESCc1c(NC(=O)c2cccc(C#N)c2)ccc2c1c(C1CCN(C(=O)C[C@@H](O)C(F)(F)F)CC1)cn2C
InChIInChI=1S/C27H27F3N4O3/c1-16-21(32-26(37)19-5-3-4-17(12-19)14-31)6-7-22-25(16)20(15-33(22)2)18-8-10-34(11-9-18)24(36)13-23(35)27(28,29)30/h3-7,12,15,18,23,35H,8-11,13H2,1-2H3,(H,32,37)/t23-/m1/s1
InChIKeyLKXPNWOTWZIUBS-HSZRJFAPSA-N
MW512.53 g/mol
LogP4.63
Rot. Bonds5

About 3-cyano-N-[1,4-dimethyl-3-[1-[(3R)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidin-4-yl]indol-5-yl]benzamide

3-cyano-N-[1,4-dimethyl-3-[1-[(3R)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidin-4-yl]indol-5-yl]benzamide (PubChem CID 118865544) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is 3-cyano-N-[1,4-dimethyl-3-[1-[(3R)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidin-4-yl]indol-5-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[1,4-dimethyl-3-[1-[(3R)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidin-4-yl]indol-5-yl]benzamide
PubChem CID118865544
Molecular FormulaC27H27F3N4O3
Molecular Weight512.53 g/mol
Exact Mass512.20
IUPAC Name3-cyano-N-[1,4-dimethyl-3-[1-[(3R)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidin-4-yl]indol-5-yl]benzamide
SMILESCc1c(NC(=O)c2cccc(C#N)c2)ccc2c1c(C1CCN(C(=O)C[C@@H](O)C(F)(F)F)CC1)cn2C
InChIInChI=1S/C27H27F3N4O3/c1-16-21(32-26(37)19-5-3-4-17(12-19)14-31)6-7-22-25(16)20(15-33(22)2)18-8-10-34(11-9-18)24(36)13-23(35)27(28,29)30/h3-7,12,15,18,23,35H,8-11,13H2,1-2H3,(H,32,37)/t23-/m1/s1
InChIKeyLKXPNWOTWZIUBS-HSZRJFAPSA-N
XLogP4.63
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 118865568
3-cyano-N-(3-heptan-4-yl-1,4-dimethylindol-5-yl)benzamide
CID 144782943
3-cyano-N-[1-methyl-4-(trifluoromethyl)-3-[1-[(2S)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 118977830
tert-butyl 4-[5-[(3-cyanobenzoyl)amino]-1-methylindol-3-yl]piperidine-1-carboxylate
CID 131746026
3-cyano-N-[1-methyl-3-[1-(2-methylcyclopentanecarbonyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 118981760
3-cyano-N-[1-methyl-3-[1-[(2S)-thiolane-2-carbonyl]piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 118977809
3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 118977768
3-cyano-N-(3-heptan-4-yl-1,4-dimethylindol-5-yl)benzamide;1-(5-methyl-3,4-dihydro-2H-1,4-oxazin-6-yl)propan-1-one
CID 144782986
3-cyano-N-[3-[(3R,4R)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;molecular hydrogen
CID 145051007
3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide
CID 126712015
3-cyano-N-[3-[(5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 130340376
3-cyano-N-[3-[(1S,5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 118977639

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1,4-dimethyl-3-[1-[(3R)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidin-4-yl]indol-5-yl]benzamide?
The IUPAC name of 3-cyano-N-[1,4-dimethyl-3-[1-[(3R)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidin-4-yl]indol-5-yl]benzamide (CID 118865544) is 3-cyano-N-[1,4-dimethyl-3-[1-[(3R)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidin-4-yl]indol-5-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[1,4-dimethyl-3-[1-[(3R)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidin-4-yl]indol-5-yl]benzamide?
The canonical SMILES for 3-cyano-N-[1,4-dimethyl-3-[1-[(3R)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidin-4-yl]indol-5-yl]benzamide is Cc1c(NC(=O)c2cccc(C#N)c2)ccc2c1c(C1CCN(C(=O)C[C@@H](O)C(F)(F)F)CC1)cn2C.
What is the InChIKey of 3-cyano-N-[1,4-dimethyl-3-[1-[(3R)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidin-4-yl]indol-5-yl]benzamide?
The InChIKey is LKXPNWOTWZIUBS-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c1-16-21(32-26(37)19-5-3-4-17(12-19)14-31)6-7-22-25(16)20(15-33(22)2)18-8-10-34(11-9-18)24(36)13-23(35)27(28,29)30/h3-7,12,15,18,23,35H,8-11,13H2,1-2H3,(H,32,37)/t23-/m1/s1.
What are the key properties of 3-cyano-N-[1,4-dimethyl-3-[1-[(3R)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidin-4-yl]indol-5-yl]benzamide?
3-cyano-N-[1,4-dimethyl-3-[1-[(3R)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidin-4-yl]indol-5-yl]benzamide has a molecular weight of 512.53 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1,4-dimethyl-3-[1-[(3R)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidin-4-yl]indol-5-yl]benzamide is sourced from PubChem (CID 118865544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).