methyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate

C27H27ClF2N2O2 — CID 46931618

IUPACmethyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate
SMILESCOC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C27H27ClF2N2O2/c1-34-27(33)32-13-10-17-4-2-3-5-20(17)18-6-8-22(24(28)14-18)23-16-31-12-11-21(23)19-7-9-25(29)26(30)15-19/h2-9,14-15,21,23,31H,10-13,16H2,1H3,(H,32,33)/t21-,23+/m1/s1
InChIKeyRSNUBEVBAHIKIP-GGAORHGYSA-N
MW484.97 g/mol
LogP6.04
Rot. Bonds6

About methyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate

methyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate (PubChem CID 46931618) has the molecular formula C27H27ClF2N2O2 and a molecular weight of 484.97 g/mol. Its IUPAC name is methyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate
PubChem CID46931618
Molecular FormulaC27H27ClF2N2O2
Molecular Weight484.97 g/mol
Exact Mass484.17
IUPAC Namemethyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate
SMILESCOC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C27H27ClF2N2O2/c1-34-27(33)32-13-10-17-4-2-3-5-20(17)18-6-8-22(24(28)14-18)23-16-31-12-11-21(23)19-7-9-25(29)26(30)15-19/h2-9,14-15,21,23,31H,10-13,16H2,1H3,(H,32,33)/t21-,23+/m1/s1
InChIKeyRSNUBEVBAHIKIP-GGAORHGYSA-N
XLogP6.04
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.97
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]acetamide
CID 46931619
methyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate
CID 46931947
ethyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate
CID 46931948
N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2,2,2-trifluoroacetamide
CID 46931617
N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]-4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 46931620
N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]-5-(trifluoromethyl)phenyl]ethyl]acetamide
CID 46931621
N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]-4-fluorophenyl]ethyl]acetamide
CID 46931950
methyl N-[(2-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 57499810
methyl N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 57499811
methyl N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]carbamate
CID 58083324
N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-hydroxyacetamide
CID 58083373
3-[4-[2-(2-Acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid
CID 66724525

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate (CID 46931618) is methyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate is COC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1.
What is the InChIKey of methyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate?
The InChIKey is RSNUBEVBAHIKIP-GGAORHGYSA-N. The full InChI is InChI=1S/C27H27ClF2N2O2/c1-34-27(33)32-13-10-17-4-2-3-5-20(17)18-6-8-22(24(28)14-18)23-16-31-12-11-21(23)19-7-9-25(29)26(30)15-19/h2-9,14-15,21,23,31H,10-13,16H2,1H3,(H,32,33)/t21-,23+/m1/s1.
What are the key properties of methyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate?
methyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate has a molecular weight of 484.97 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 46931618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).