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

C28H33ClF2N4O3 — CID 153210145

IUPAC(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(C(=O)CCC(F)F)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
InChIInChI=1S/C28H33ClF2N4O3/c1-17-13-19(3-4-22(17)29)16-34-11-9-21(10-12-34)35-23(5-8-27(35)37)28(38)33-26-15-20(14-18(2)32-26)24(36)6-7-25(30)31/h3-4,13-15,21,23,25H,5-12,16H2,1-2H3,(H,32,33,38)/t23-/m1/s1
InChIKeyWLQAQKSCNXUTFW-HSZRJFAPSA-N
MW547.05 g/mol
LogP5.17
Rot. Bonds9

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

(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 153210145) has the molecular formula C28H33ClF2N4O3 and a molecular weight of 547.05 g/mol. Its IUPAC name is (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4,4-difluorobutanoyl)-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-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID153210145
Molecular FormulaC28H33ClF2N4O3
Molecular Weight547.05 g/mol
Exact Mass546.22
IUPAC Name(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(C(=O)CCC(F)F)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
InChIInChI=1S/C28H33ClF2N4O3/c1-17-13-19(3-4-22(17)29)16-34-11-9-21(10-12-34)35-23(5-8-27(35)37)28(38)33-26-15-20(14-18(2)32-26)24(36)6-7-25(30)31/h3-4,13-15,21,23,25H,5-12,16H2,1-2H3,(H,32,33,38)/t23-/m1/s1
InChIKeyWLQAQKSCNXUTFW-HSZRJFAPSA-N
XLogP5.17
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.05
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide with MolForge

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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
(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
(2R,4R)-4-[[3-(6-acetamido-3-pyridinyl)benzoyl]amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 147181772
2-chloro-N-[4-[[(4,6-dimethylpyridin-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 44815438
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-(4,4-difluorobutanoyl)-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-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide (CID 153210145) is (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4,4-difluorobutanoyl)-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-(4,4-difluorobutanoyl)-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-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide is Cc1cc(C(=O)CCC(F)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-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is WLQAQKSCNXUTFW-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H33ClF2N4O3/c1-17-13-19(3-4-22(17)29)16-34-11-9-21(10-12-34)35-23(5-8-27(35)37)28(38)33-26-15-20(14-18(2)32-26)24(36)6-7-25(30)31/h3-4,13-15,21,23,25H,5-12,16H2,1-2H3,(H,32,33,38)/t23-/m1/s1.
What are the key properties of (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 547.05 g/mol, XLogP of 5.17, 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-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 153210145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).