3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide

C32H38ClFN4O2 — CID 45203689

IUPAC3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CC[C@H]2CN(Cc3ccc(Cl)cc3)CC[C@H]2N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C32H38ClFN4O2/c1-40-28-13-11-27(12-14-28)35-32(39)15-8-25-23-36(22-24-6-9-26(33)10-7-24)17-16-30(25)37-18-20-38(21-19-37)31-5-3-2-4-29(31)34/h2-7,9-14,25,30H,8,15-23H2,1H3,(H,35,39)/t25-,30+/m0/s1
InChIKeyVERFWERUWNXJCP-SETSBSEESA-N
MW565.13 g/mol
LogP5.92
Rot. Bonds9

About 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide

3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide (PubChem CID 45203689) has the molecular formula C32H38ClFN4O2 and a molecular weight of 565.13 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide
PubChem CID45203689
Molecular FormulaC32H38ClFN4O2
Molecular Weight565.13 g/mol
Exact Mass564.27
IUPAC Name3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CC[C@H]2CN(Cc3ccc(Cl)cc3)CC[C@H]2N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C32H38ClFN4O2/c1-40-28-13-11-27(12-14-28)35-32(39)15-8-25-23-36(22-24-6-9-26(33)10-7-24)17-16-30(25)37-18-20-38(21-19-37)31-5-3-2-4-29(31)34/h2-7,9-14,25,30H,8,15-23H2,1H3,(H,35,39)/t25-,30+/m0/s1
InChIKeyVERFWERUWNXJCP-SETSBSEESA-N
XLogP5.92
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.13
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(((4-Chlorophenethyl)(1-(2,6-difluorobenzoyl)piperidin-4-yl)amino)methyl)-2-(4-methoxyphenyl)-1,5-dimethyl-1,2-dihydropyrazol-3-one
CID 44440420
N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 3245128
2-(4-Chlorophenyl)-N~1~-{2-[4-(4-methoxyphenyl)piperazino]-2-oxoethyl}acetamide
CID 6461820
1-[3-(3-chlorophenyl)propanoyl]-N-(4-methoxyphenyl)-3-piperidinamine
CID 24790178
1-(4-chlorobenzoyl)-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 25162102
(R)-N-(1-(4-(2-((2-methoxyphenethylamino)methyl)phenyl)piperazin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl)-3-aminopropanamide
CID 44412933
4-[(4-chlorobenzoyl)amino]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 44532186
4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]butyl]benzamide
CID 44532310
4-[(4-chlorobenzoyl)amino]-N-[4-[4-(4-methoxy-2-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 44532487
1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide
CID 134134387
1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide
CID 137632662
(2R)-1-[1-(4-chlorophenyl)cyclopentanecarbonyl]-N-(4-methoxyphenyl)piperidine-2-carboxamide
CID 168299003

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide (CID 45203689) is 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)CC[C@H]2CN(Cc3ccc(Cl)cc3)CC[C@H]2N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide?
The InChIKey is VERFWERUWNXJCP-SETSBSEESA-N. The full InChI is InChI=1S/C32H38ClFN4O2/c1-40-28-13-11-27(12-14-28)35-32(39)15-8-25-23-36(22-24-6-9-26(33)10-7-24)17-16-30(25)37-18-20-38(21-19-37)31-5-3-2-4-29(31)34/h2-7,9-14,25,30H,8,15-23H2,1H3,(H,35,39)/t25-,30+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide?
3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 565.13 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 45203689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).