N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]acetamide;hydrochloride

C27H31Cl2N3O2 — CID 56962364

IUPACN-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]acetamide;hydrochloride
SMILESCC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1.Cl
InChIInChI=1S/C27H30ClN3O2.ClH/c1-18(32)30-13-9-19-5-3-4-6-22(19)20-7-8-24(26(28)15-20)25-17-29-12-10-23(25)21-11-14-31(2)27(33)16-21;/h3-8,11,14-16,23,25,29H,9-10,12-13,17H2,1-2H3,(H,30,32);1H/t23-,25+;/m1./s1
InChIKeyCSEXRTDWGDNXBC-BUDDBBPTSA-N
MW500.47 g/mol
LogP4.67
Rot. Bonds6

About N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]acetamide;hydrochloride

N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]acetamide;hydrochloride (PubChem CID 56962364) has the molecular formula C27H31Cl2N3O2 and a molecular weight of 500.47 g/mol. Its IUPAC name is N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]acetamide;hydrochloride
PubChem CID56962364
Molecular FormulaC27H31Cl2N3O2
Molecular Weight500.47 g/mol
Exact Mass499.18
IUPAC NameN-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]acetamide;hydrochloride
SMILESCC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1.Cl
InChIInChI=1S/C27H30ClN3O2.ClH/c1-18(32)30-13-9-19-5-3-4-6-22(19)20-7-8-24(26(28)15-20)25-17-29-12-10-23(25)21-11-14-31(2)27(33)16-21;/h3-8,11,14-16,23,25,29H,9-10,12-13,17H2,1-2H3,(H,30,32);1H/t23-,25+;/m1./s1
InChIKeyCSEXRTDWGDNXBC-BUDDBBPTSA-N
XLogP4.67
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]acetamide;hydrochloride?
The IUPAC name of N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]acetamide;hydrochloride (CID 56962364) is N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]acetamide;hydrochloride.
What is the SMILES notation for N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]acetamide;hydrochloride?
The canonical SMILES for N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]acetamide;hydrochloride is CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1.Cl.
What is the InChIKey of N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]acetamide;hydrochloride?
The InChIKey is CSEXRTDWGDNXBC-BUDDBBPTSA-N. The full InChI is InChI=1S/C27H30ClN3O2.ClH/c1-18(32)30-13-9-19-5-3-4-6-22(19)20-7-8-24(26(28)15-20)25-17-29-12-10-23(25)21-11-14-31(2)27(33)16-21;/h3-8,11,14-16,23,25,29H,9-10,12-13,17H2,1-2H3,(H,30,32);1H/t23-,25+;/m1./s1.
What are the key properties of N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]acetamide;hydrochloride?
N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]acetamide;hydrochloride has a molecular weight of 500.47 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]acetamide;hydrochloride is sourced from PubChem (CID 56962364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).