1-[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid

C32H36ClFN2O3 — CID 67422937

IUPAC1-[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid
SMILESCC(=O)C1(c2ccccc2)CCN(C[C@@H]2C[C@@H]2c2ccc(Cl)cc2)CC1.CN(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C23H26ClNO.C9H10FNO2/c1-17(26)23(20-5-3-2-4-6-20)11-13-25(14-12-23)16-19-15-22(19)18-7-9-21(24)10-8-18;1-11(9(12)13)6-7-2-4-8(10)5-3-7/h2-10,19,22H,11-16H2,1H3;2-5H,6H2,1H3,(H,12,13)/t19-,22+;/m0./s1
InChIKeyKYGVTUWRFLUVSA-MGBOEYOKSA-N
MW551.10 g/mol
LogP7.00
Rot. Bonds7

About 1-[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid

1-[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid (PubChem CID 67422937) has the molecular formula C32H36ClFN2O3 and a molecular weight of 551.10 g/mol. Its IUPAC name is 1-[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid.

Molecular Properties

Compound Name1-[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid
PubChem CID67422937
Molecular FormulaC32H36ClFN2O3
Molecular Weight551.10 g/mol
Exact Mass550.24
IUPAC Name1-[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid
SMILESCC(=O)C1(c2ccccc2)CCN(C[C@@H]2C[C@@H]2c2ccc(Cl)cc2)CC1.CN(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C23H26ClNO.C9H10FNO2/c1-17(26)23(20-5-3-2-4-6-20)11-13-25(14-12-23)16-19-15-22(19)18-7-9-21(24)10-8-18;1-11(9(12)13)6-7-2-4-8(10)5-3-7/h2-10,19,22H,11-16H2,1H3;2-5H,6H2,1H3,(H,12,13)/t19-,22+;/m0./s1
InChIKeyKYGVTUWRFLUVSA-MGBOEYOKSA-N
XLogP7.00
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.10
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid
CID 67423012
benzyl(methyl)carbamic acid;N-[1-[[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide
CID 67424081
2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-N-benzyl-N-methyl-1-phenylcyclopropane-1-carboxamide
CID 67423141
cis-(1S,2R)-2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-(3,4-difluorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 142777844
cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide
CID 11713642
1,1-dimethyl-3-[4-phenyl-1-[[(1R,2S)-2-phenylcyclopropyl]methyl]piperidin-4-yl]urea
CID 67422842
N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide
CID 67422380
trans-(1S,2S)-2-(4-fluorophenyl)-N-methyl-N-[(4-phenylphenyl)methyl]cyclopropane-1-carboxamide
CID 97061376
cis-(1S,2R)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-phenylcyclopropane-1-carboxamide
CID 67423837
2-(4-acetyl-4-phenylpiperidin-1-yl)-N-(4-fluorophenyl)acetamide
CID 42859146
1-benzyl-4-(4-chlorophenyl)piperidine-4-carbonyl chloride
CID 87592673
2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142775183

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid?
The IUPAC name of 1-[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid (CID 67422937) is 1-[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid.
What is the SMILES notation for 1-[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid?
The canonical SMILES for 1-[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid is CC(=O)C1(c2ccccc2)CCN(C[C@@H]2C[C@@H]2c2ccc(Cl)cc2)CC1.CN(Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 1-[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid?
The InChIKey is KYGVTUWRFLUVSA-MGBOEYOKSA-N. The full InChI is InChI=1S/C23H26ClNO.C9H10FNO2/c1-17(26)23(20-5-3-2-4-6-20)11-13-25(14-12-23)16-19-15-22(19)18-7-9-21(24)10-8-18;1-11(9(12)13)6-7-2-4-8(10)5-3-7/h2-10,19,22H,11-16H2,1H3;2-5H,6H2,1H3,(H,12,13)/t19-,22+;/m0./s1.
What are the key properties of 1-[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid?
1-[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid has a molecular weight of 551.10 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid is sourced from PubChem (CID 67422937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).