(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4-fluoropentanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide

C29H36ClFN4O3 — CID 159023046

IUPAC(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4-fluoropentanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(C(=O)CCC(C)F)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
InChIInChI=1S/C29H36ClFN4O3/c1-18-14-21(5-6-24(18)30)17-34-12-10-23(11-13-34)35-25(7-9-28(35)37)29(38)33-27-16-22(15-20(3)32-27)26(36)8-4-19(2)31/h5-6,14-16,19,23,25H,4,7-13,17H2,1-3H3,(H,32,33,38)/t19?,25-/m1/s1
InChIKeyXVNAPXZGGOZBOT-OPEAARRCSA-N
MW543.08 g/mol
LogP5.27
Rot. Bonds9

About (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4-fluoropentanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide

(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4-fluoropentanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 159023046) has the molecular formula C29H36ClFN4O3 and a molecular weight of 543.08 g/mol. Its IUPAC name is (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4-fluoropentanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4-fluoropentanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID159023046
Molecular FormulaC29H36ClFN4O3
Molecular Weight543.08 g/mol
Exact Mass542.25
IUPAC Name(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4-fluoropentanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(C(=O)CCC(C)F)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
InChIInChI=1S/C29H36ClFN4O3/c1-18-14-21(5-6-24(18)30)17-34-12-10-23(11-13-34)35-25(7-9-28(35)37)29(38)33-27-16-22(15-20(3)32-27)26(36)8-4-19(2)31/h5-6,14-16,19,23,25H,4,7-13,17H2,1-3H3,(H,32,33,38)/t19?,25-/m1/s1
InChIKeyXVNAPXZGGOZBOT-OPEAARRCSA-N
XLogP5.27
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.08
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 59534386
2-(4-acetylpiperazin-1-yl)-4-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25122581
4-chloro-N-[6-[fluoro-(1-methylpiperidin-4-ylidene)methyl]-2-pyridinyl]benzamide
CID 146420206
(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[6-methyl-4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
CID 46931923
US10807959, Example 74
CID 146371105
(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(6-methyl-2-pyridinyl)-2-oxoimidazolidine-4-carboxamide
CID 52943107
2-Chloro-6-(4-{[(5-methyl-1h-pyrrol-2-yl)carbonyl]amino}-1-piperidinyl)isonicotinamide
CID 57394260
2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethyl-N,N-dimethylpyridine-4-carboxamide
CID 56965994
2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethylpyridine-4-carboxamide
CID 56965995
2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethylpyridine-4-carboxamide
CID 56965996
(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-(6-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide
CID 56965997
2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N-methylpyridine-4-carboxamide
CID 56966925

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4-fluoropentanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4-fluoropentanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide (CID 159023046) is (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4-fluoropentanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4-fluoropentanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4-fluoropentanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide is Cc1cc(C(=O)CCC(C)F)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1.
What is the InChIKey of (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4-fluoropentanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is XVNAPXZGGOZBOT-OPEAARRCSA-N. The full InChI is InChI=1S/C29H36ClFN4O3/c1-18-14-21(5-6-24(18)30)17-34-12-10-23(11-13-34)35-25(7-9-28(35)37)29(38)33-27-16-22(15-20(3)32-27)26(36)8-4-19(2)31/h5-6,14-16,19,23,25H,4,7-13,17H2,1-3H3,(H,32,33,38)/t19?,25-/m1/s1.
What are the key properties of (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4-fluoropentanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4-fluoropentanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 543.08 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4-fluoropentanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 159023046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).