1-[1-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid

C32H35F3N2O3 — CID 67423012

IUPAC1-[1-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid
SMILESCC(=O)C1(c2ccccc2)CCN(C[C@@H]2C[C@@H]2c2ccc(F)c(F)c2)CC1.CN(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C23H25F2NO.C9H10FNO2/c1-16(27)23(19-5-3-2-4-6-19)9-11-26(12-10-23)15-18-13-20(18)17-7-8-21(24)22(25)14-17;1-11(9(12)13)6-7-2-4-8(10)5-3-7/h2-8,14,18,20H,9-13,15H2,1H3;2-5H,6H2,1H3,(H,12,13)/t18-,20+;/m0./s1
InChIKeyJLCDLKPPLDPMBH-VKLKMBQZSA-N
MW552.64 g/mol
LogP6.63
Rot. Bonds7

About 1-[1-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid

1-[1-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid (PubChem CID 67423012) has the molecular formula C32H35F3N2O3 and a molecular weight of 552.64 g/mol. Its IUPAC name is 1-[1-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid.

Molecular Properties

Compound Name1-[1-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid
PubChem CID67423012
Molecular FormulaC32H35F3N2O3
Molecular Weight552.64 g/mol
Exact Mass552.26
IUPAC Name1-[1-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid
SMILESCC(=O)C1(c2ccccc2)CCN(C[C@@H]2C[C@@H]2c2ccc(F)c(F)c2)CC1.CN(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C23H25F2NO.C9H10FNO2/c1-16(27)23(19-5-3-2-4-6-19)9-11-26(12-10-23)15-18-13-20(18)17-7-8-21(24)22(25)14-17;1-11(9(12)13)6-7-2-4-8(10)5-3-7/h2-8,14,18,20H,9-13,15H2,1H3;2-5H,6H2,1H3,(H,12,13)/t18-,20+;/m0./s1
InChIKeyJLCDLKPPLDPMBH-VKLKMBQZSA-N
XLogP6.63
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid?
The IUPAC name of 1-[1-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid (CID 67423012) is 1-[1-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid.
What is the SMILES notation for 1-[1-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid?
The canonical SMILES for 1-[1-[[(1R,2S)-2-(3,4-difluorophenyl)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(F)c(F)c2)CC1.CN(Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 1-[1-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid?
The InChIKey is JLCDLKPPLDPMBH-VKLKMBQZSA-N. The full InChI is InChI=1S/C23H25F2NO.C9H10FNO2/c1-16(27)23(19-5-3-2-4-6-19)9-11-26(12-10-23)15-18-13-20(18)17-7-8-21(24)22(25)14-17;1-11(9(12)13)6-7-2-4-8(10)5-3-7/h2-8,14,18,20H,9-13,15H2,1H3;2-5H,6H2,1H3,(H,12,13)/t18-,20+;/m0./s1.
What are the key properties of 1-[1-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid?
1-[1-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid has a molecular weight of 552.64 g/mol, XLogP of 6.63, 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-(3,4-difluorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid is sourced from PubChem (CID 67423012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).