2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethylpyridine-4-carboxamide

C26H32ClN5O3 — CID 56965996

IUPAC2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethylpyridine-4-carboxamide
SMILESCc1cc(CN2CCC(N3C(=O)CC[C@@H]3C(=O)Nc3cc(C(=O)N(C)C)ccn3)CC2)ccc1Cl
InChIInChI=1S/C26H32ClN5O3/c1-17-14-18(4-5-21(17)27)16-31-12-9-20(10-13-31)32-22(6-7-24(32)33)25(34)29-23-15-19(8-11-28-23)26(35)30(2)3/h4-5,8,11,14-15,20,22H,6-7,9-10,12-13,16H2,1-3H3,(H,28,29,34)/t22-/m1/s1
InChIKeyHFIAMUNOIKFEAZ-JOCHJYFZSA-N
MW498.03 g/mol
LogP3.34
Rot. Bonds6

About 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethylpyridine-4-carboxamide

2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethylpyridine-4-carboxamide (PubChem CID 56965996) has the molecular formula C26H32ClN5O3 and a molecular weight of 498.03 g/mol. Its IUPAC name is 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethylpyridine-4-carboxamide
PubChem CID56965996
Molecular FormulaC26H32ClN5O3
Molecular Weight498.03 g/mol
Exact Mass497.22
IUPAC Name2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethylpyridine-4-carboxamide
SMILESCc1cc(CN2CCC(N3C(=O)CC[C@@H]3C(=O)Nc3cc(C(=O)N(C)C)ccn3)CC2)ccc1Cl
InChIInChI=1S/C26H32ClN5O3/c1-17-14-18(4-5-21(17)27)16-31-12-9-20(10-13-31)32-22(6-7-24(32)33)25(34)29-23-15-19(8-11-28-23)26(35)30(2)3/h4-5,8,11,14-15,20,22H,6-7,9-10,12-13,16H2,1-3H3,(H,28,29,34)/t22-/m1/s1
InChIKeyHFIAMUNOIKFEAZ-JOCHJYFZSA-N
XLogP3.34
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.03
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethylpyridine-4-carboxamide?
The IUPAC name of 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethylpyridine-4-carboxamide (CID 56965996) is 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethylpyridine-4-carboxamide.
What is the SMILES notation for 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethylpyridine-4-carboxamide?
The canonical SMILES for 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethylpyridine-4-carboxamide is Cc1cc(CN2CCC(N3C(=O)CC[C@@H]3C(=O)Nc3cc(C(=O)N(C)C)ccn3)CC2)ccc1Cl.
What is the InChIKey of 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethylpyridine-4-carboxamide?
The InChIKey is HFIAMUNOIKFEAZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H32ClN5O3/c1-17-14-18(4-5-21(17)27)16-31-12-9-20(10-13-31)32-22(6-7-24(32)33)25(34)29-23-15-19(8-11-28-23)26(35)30(2)3/h4-5,8,11,14-15,20,22H,6-7,9-10,12-13,16H2,1-3H3,(H,28,29,34)/t22-/m1/s1.
What are the key properties of 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethylpyridine-4-carboxamide?
2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethylpyridine-4-carboxamide has a molecular weight of 498.03 g/mol, XLogP of 3.34, 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-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethylpyridine-4-carboxamide is sourced from PubChem (CID 56965996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).