N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-cyano-5-fluoro-N-methylbenzamide

C28H29Cl2FN4O3 — CID 68934093

IUPACN-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-cyano-5-fluoro-N-methylbenzamide
SMILESCC(=O)N1CCC(C(=O)N2CCC(N(C)C(=O)c3cc(F)cc(C#N)c3)C(c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C28H29Cl2FN4O3/c1-17(36)34-8-5-19(6-9-34)28(38)35-10-7-26(23(16-35)20-3-4-24(29)25(30)14-20)33(2)27(37)21-11-18(15-32)12-22(31)13-21/h3-4,11-14,19,23,26H,5-10,16H2,1-2H3
InChIKeyTXSXYJFHEQRWJJ-UHFFFAOYSA-N
MW559.47 g/mol
LogP4.72
Rot. Bonds4

About N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-cyano-5-fluoro-N-methylbenzamide

N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-cyano-5-fluoro-N-methylbenzamide (PubChem CID 68934093) has the molecular formula C28H29Cl2FN4O3 and a molecular weight of 559.47 g/mol. Its IUPAC name is N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-cyano-5-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-cyano-5-fluoro-N-methylbenzamide
PubChem CID68934093
Molecular FormulaC28H29Cl2FN4O3
Molecular Weight559.47 g/mol
Exact Mass558.16
IUPAC NameN-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-cyano-5-fluoro-N-methylbenzamide
SMILESCC(=O)N1CCC(C(=O)N2CCC(N(C)C(=O)c3cc(F)cc(C#N)c3)C(c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C28H29Cl2FN4O3/c1-17(36)34-8-5-19(6-9-34)28(38)35-10-7-26(23(16-35)20-3-4-24(29)25(30)14-20)33(2)27(37)21-11-18(15-32)12-22(31)13-21/h3-4,11-14,19,23,26H,5-10,16H2,1-2H3
InChIKeyTXSXYJFHEQRWJJ-UHFFFAOYSA-N
XLogP4.72
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3,5-dichloro-N-methylbenzamide
CID 68930479
N-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87628712
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-1H-pyrrole-3-carboxamide
CID 68929074
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(dimethylamino)-N-methylbenzamide
CID 68932264
N-[(4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-methoxy-N-methylbenzamide
CID 71699788
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide;hydrate
CID 68933174
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-6-chloro-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 87627321
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-thiomorpholin-4-ylbenzamide
CID 68939066
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,6-dimethylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 68931077
4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-oxopropyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methylbenzamide
CID 68937549
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-chloro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86631318
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-4-chloro-N-methyl-3-(trifluoromethyl)benzamide
CID 68930191

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-cyano-5-fluoro-N-methylbenzamide?
The IUPAC name of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-cyano-5-fluoro-N-methylbenzamide (CID 68934093) is N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-cyano-5-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-cyano-5-fluoro-N-methylbenzamide?
The canonical SMILES for N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-cyano-5-fluoro-N-methylbenzamide is CC(=O)N1CCC(C(=O)N2CCC(N(C)C(=O)c3cc(F)cc(C#N)c3)C(c3ccc(Cl)c(Cl)c3)C2)CC1.
What is the InChIKey of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-cyano-5-fluoro-N-methylbenzamide?
The InChIKey is TXSXYJFHEQRWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2FN4O3/c1-17(36)34-8-5-19(6-9-34)28(38)35-10-7-26(23(16-35)20-3-4-24(29)25(30)14-20)33(2)27(37)21-11-18(15-32)12-22(31)13-21/h3-4,11-14,19,23,26H,5-10,16H2,1-2H3.
What are the key properties of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-cyano-5-fluoro-N-methylbenzamide?
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-cyano-5-fluoro-N-methylbenzamide has a molecular weight of 559.47 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-cyano-5-fluoro-N-methylbenzamide is sourced from PubChem (CID 68934093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).