2-[[(2R)-1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N,6-trimethylpyridine-4-carboxamide

C26H31Cl2N5O3 — CID 56967062

IUPAC2-[[(2R)-1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N,6-trimethylpyridine-4-carboxamide
SMILESCc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C26H31Cl2N5O3/c1-16-12-18(26(36)31(2)3)14-23(29-16)30-25(35)22-6-7-24(34)33(22)19-8-10-32(11-9-19)15-17-4-5-20(27)21(28)13-17/h4-5,12-14,19,22H,6-11,15H2,1-3H3,(H,29,30,35)/t22-/m1/s1
InChIKeyXKVUMIOOBCRTBK-JOCHJYFZSA-N
MW532.47 g/mol
LogP3.99
Rot. Bonds6

About 2-[[(2R)-1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N,6-trimethylpyridine-4-carboxamide

2-[[(2R)-1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N,6-trimethylpyridine-4-carboxamide (PubChem CID 56967062) has the molecular formula C26H31Cl2N5O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is 2-[[(2R)-1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N,6-trimethylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N,6-trimethylpyridine-4-carboxamide
PubChem CID56967062
Molecular FormulaC26H31Cl2N5O3
Molecular Weight532.47 g/mol
Exact Mass531.18
IUPAC Name2-[[(2R)-1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N,6-trimethylpyridine-4-carboxamide
SMILESCc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C26H31Cl2N5O3/c1-16-12-18(26(36)31(2)3)14-23(29-16)30-25(35)22-6-7-24(34)33(22)19-8-10-32(11-9-19)15-17-4-5-20(27)21(28)13-17/h4-5,12-14,19,22H,6-11,15H2,1-3H3,(H,29,30,35)/t22-/m1/s1
InChIKeyXKVUMIOOBCRTBK-JOCHJYFZSA-N
XLogP3.99
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(3-cyclopropylpropanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
CID 147434115
2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N-cyclobutyl-6-methylpyridine-4-carboxamide;hydrochloride
CID 71767814
2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethylpyridine-4-carboxylic acid
CID 59534473
2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethyl-4-propyl-1,3-thiazole-5-carboxamide
CID 59534425
6-[[1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N-methylpyridine-2-carboxamide
CID 77283179
2-[[1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carbonyl]amino]-N,N-dimethylpyridine-4-carboxamide
CID 123535035
2-[[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidin-2-yl]-hydroxymethyl]amino]-6-methyl-N-(2-methylpropyl)pyridine-4-carboxamide
CID 138554768
1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
CID 59534369
(2R)-N-(4-ethyl-2-pyridinyl)-1-[1-[(4-iodo-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide
CID 67115352
1-[(3,4-dichlorophenyl)methyl]-N'-(4-methylbenzoyl)piperidine-4-carbohydrazide
CID 1485113
(1R)-2-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(dimethylamino)pentyl]-6-methyl-2-pyridinyl]-3-oxo-1H-isoindole-1-carboxamide
CID 175422378
1-[(3,4-dichlorophenyl)methyl]-N-pentan-3-ylpiperidine-4-carboxamide
CID 53284678

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N,6-trimethylpyridine-4-carboxamide?
The IUPAC name of 2-[[(2R)-1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N,6-trimethylpyridine-4-carboxamide (CID 56967062) is 2-[[(2R)-1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N,6-trimethylpyridine-4-carboxamide.
What is the SMILES notation for 2-[[(2R)-1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N,6-trimethylpyridine-4-carboxamide?
The canonical SMILES for 2-[[(2R)-1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N,6-trimethylpyridine-4-carboxamide is Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)n1.
What is the InChIKey of 2-[[(2R)-1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N,6-trimethylpyridine-4-carboxamide?
The InChIKey is XKVUMIOOBCRTBK-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H31Cl2N5O3/c1-16-12-18(26(36)31(2)3)14-23(29-16)30-25(35)22-6-7-24(34)33(22)19-8-10-32(11-9-19)15-17-4-5-20(27)21(28)13-17/h4-5,12-14,19,22H,6-11,15H2,1-3H3,(H,29,30,35)/t22-/m1/s1.
What are the key properties of 2-[[(2R)-1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N,6-trimethylpyridine-4-carboxamide?
2-[[(2R)-1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N,6-trimethylpyridine-4-carboxamide has a molecular weight of 532.47 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N,6-trimethylpyridine-4-carboxamide is sourced from PubChem (CID 56967062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).