N-[4-chloro-2-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-3-cyanobenzamide

C27H26ClF2N3O2 — CID 160962067

IUPACN-[4-chloro-2-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-3-cyanobenzamide
SMILESCc1cc(Cl)cc(C=C2CCN(C(=O)C3CCC(F)(F)C3)CC2)c1NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C27H26ClF2N3O2/c1-17-11-23(28)14-22(24(17)32-25(34)20-4-2-3-19(13-20)16-31)12-18-6-9-33(10-7-18)26(35)21-5-8-27(29,30)15-21/h2-4,11-14,21H,5-10,15H2,1H3,(H,32,34)
InChIKeySXDCHQGQGSMGOQ-UHFFFAOYSA-N
MW497.97 g/mol
LogP6.21
Rot. Bonds4

About N-[4-chloro-2-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-3-cyanobenzamide

N-[4-chloro-2-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-3-cyanobenzamide (PubChem CID 160962067) has the molecular formula C27H26ClF2N3O2 and a molecular weight of 497.97 g/mol. Its IUPAC name is N-[4-chloro-2-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[4-chloro-2-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-3-cyanobenzamide
PubChem CID160962067
Molecular FormulaC27H26ClF2N3O2
Molecular Weight497.97 g/mol
Exact Mass497.17
IUPAC NameN-[4-chloro-2-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-3-cyanobenzamide
SMILESCc1cc(Cl)cc(C=C2CCN(C(=O)C3CCC(F)(F)C3)CC2)c1NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C27H26ClF2N3O2/c1-17-11-23(28)14-22(24(17)32-25(34)20-4-2-3-19(13-20)16-31)12-18-6-9-33(10-7-18)26(35)21-5-8-27(29,30)15-21/h2-4,11-14,21H,5-10,15H2,1H3,(H,32,34)
InChIKeySXDCHQGQGSMGOQ-UHFFFAOYSA-N
XLogP6.21
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.97
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-chloro-3-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide
CID 175060337
N-[5-chloro-3-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyanopyridine-3-carboxamide
CID 155228058
N-[4-chloro-2-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-1-cyclopropyl-6-oxopyridazine-4-carboxamide
CID 159772874
N-[5-chloro-3-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-3-cyanobenzenesulfonamide
CID 155227983
tert-butyl 4-[[2-chloro-3-[(3-cyanobenzoyl)amino]phenyl]methylidene]piperidine-1-carboxylate
CID 155228037
5-cyano-N-[3-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-2-fluorobenzamide
CID 155228042
3-cyano-N-(2,6-dichlorophenyl)benzamide
CID 43386585
3-cyano-N-(2,4,6-trimethyl-3-pyridinyl)benzamide
CID 78838350
3-cyano-N-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2,3-dihydroindol-6-yl]benzamide
CID 155538714
3-cyano-N-(3,3-dimethylcyclopentyl)benzamide
CID 115880768
5-chloro-N-[2-[[1-(2-cyclopropylacetyl)piperidin-4-ylidene]methyl]-4-fluoro-6-methylphenyl]-6-methylpyridine-3-carboxamide
CID 158232918
3-cyano-N-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]benzamide
CID 95051706

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-3-cyanobenzamide?
The IUPAC name of N-[4-chloro-2-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-3-cyanobenzamide (CID 160962067) is N-[4-chloro-2-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-3-cyanobenzamide.
What is the SMILES notation for N-[4-chloro-2-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-3-cyanobenzamide?
The canonical SMILES for N-[4-chloro-2-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-3-cyanobenzamide is Cc1cc(Cl)cc(C=C2CCN(C(=O)C3CCC(F)(F)C3)CC2)c1NC(=O)c1cccc(C#N)c1.
What is the InChIKey of N-[4-chloro-2-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-3-cyanobenzamide?
The InChIKey is SXDCHQGQGSMGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N3O2/c1-17-11-23(28)14-22(24(17)32-25(34)20-4-2-3-19(13-20)16-31)12-18-6-9-33(10-7-18)26(35)21-5-8-27(29,30)15-21/h2-4,11-14,21H,5-10,15H2,1H3,(H,32,34).
What are the key properties of N-[4-chloro-2-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-3-cyanobenzamide?
N-[4-chloro-2-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-3-cyanobenzamide has a molecular weight of 497.97 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-3-cyanobenzamide is sourced from PubChem (CID 160962067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).