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

C32H38ClFN4O2 — CID 45192680

IUPAC3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CC[C@H]2CN(Cc3cccc(Cl)c3)CC[C@H]2N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C32H38ClFN4O2/c1-40-28-12-10-27(11-13-28)35-32(39)14-9-25-23-36(22-24-5-4-6-26(33)21-24)16-15-30(25)37-17-19-38(20-18-37)31-8-3-2-7-29(31)34/h2-8,10-13,21,25,30H,9,14-20,22-23H2,1H3,(H,35,39)/t25-,30+/m0/s1
InChIKeyDIQQJXVCHIVYIY-SETSBSEESA-N
MW565.13 g/mol
LogP5.92
Rot. Bonds9

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

3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide (PubChem CID 45192680) has the molecular formula C32H38ClFN4O2 and a molecular weight of 565.13 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide
PubChem CID45192680
Molecular FormulaC32H38ClFN4O2
Molecular Weight565.13 g/mol
Exact Mass564.27
IUPAC Name3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CC[C@H]2CN(Cc3cccc(Cl)c3)CC[C@H]2N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C32H38ClFN4O2/c1-40-28-12-10-27(11-13-28)35-32(39)14-9-25-23-36(22-24-5-4-6-26(33)21-24)16-15-30(25)37-17-19-38(20-18-37)31-8-3-2-7-29(31)34/h2-8,10-13,21,25,30H,9,14-20,22-23H2,1H3,(H,35,39)/t25-,30+/m0/s1
InChIKeyDIQQJXVCHIVYIY-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

N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 3245128
1-[3-(3-chlorophenyl)propanoyl]-N-(4-methoxyphenyl)-3-piperidinamine
CID 24790178
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
2-(4-((4-(4-Methoxyphenyl)piperazin-1-yl)methyl)phenyl)-3-phenyl-1,6-naphthyridin-5(6H)-one (7e)
CID 91970511
1-N-[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]-4-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide
CID 162667961
(2S)-2-[[2-[4-[2-[[(1S)-1-[(3,5-difluorophenyl)methyl]-2-(4-methoxy-N-methyl-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]-2-oxo-piperazin-1-yl]acetyl]amino]-N-methyl-N,3-diphenyl-propanamide
CID 168273084
(2S)-2-[[2-[4-[2-[[(1S)-1-[(3,5-difluorophenyl)methyl]-2-(4-methoxy-N-methyl-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]-2-oxo-piperazin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenyl-propanamide
CID 168277210
(2S)-2-[[2-[4-[2-[[(1S)-1-[(3,5-difluorophenyl)methyl]-2-(4-methoxy-N-methyl-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]-3-oxo-piperazin-1-yl]acetyl]amino]-N-methyl-N,3-diphenyl-propanamide
CID 168283902
(2S)-2-[[2-[4-[2-[[(1S)-1-[(3,5-difluorophenyl)methyl]-2-(4-methoxy-N-methyl-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]-3-oxo-piperazin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenyl-propanamide
CID 168293726
(3-Chloro-phenyl)-{4-[4-(4-methoxy-phenyl)-piperazine-1-carbonyl]-piperidin-1-yl}-methanone
CID 1075530
N-(4-fluorobenzyl)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 6619051

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide (CID 45192680) is 3-[(3S,4R)-1-[(3-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-[(3-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)CC[C@H]2CN(Cc3cccc(Cl)c3)CC[C@H]2N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide?
The InChIKey is DIQQJXVCHIVYIY-SETSBSEESA-N. The full InChI is InChI=1S/C32H38ClFN4O2/c1-40-28-12-10-27(11-13-28)35-32(39)14-9-25-23-36(22-24-5-4-6-26(33)21-24)16-15-30(25)37-17-19-38(20-18-37)31-8-3-2-7-29(31)34/h2-8,10-13,21,25,30H,9,14-20,22-23H2,1H3,(H,35,39)/t25-,30+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide?
3-[(3S,4R)-1-[(3-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-[(3-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 45192680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).