2-[(4S)-1-[(1R)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl sulfamate

C27H27F3N2O4S — CID 91338179

IUPAC2-[(4S)-1-[(1R)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl sulfamate
SMILESC[C@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@@](CCOS(N)(=O)=O)(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C27H27F3N2O4S/c1-18(19-2-4-20(5-3-19)24-11-10-23(29)16-25(24)30)32-14-12-27(17-26(32)33,13-15-36-37(31,34)35)21-6-8-22(28)9-7-21/h2-11,16,18H,12-15,17H2,1H3,(H2,31,34,35)/t18-,27+/m1/s1
InChIKeyBOFLBPFZALPRNU-CLYVBNDRSA-N
MW532.58 g/mol
LogP5.00
Rot. Bonds8

About 2-[(4S)-1-[(1R)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl sulfamate

2-[(4S)-1-[(1R)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl sulfamate (PubChem CID 91338179) has the molecular formula C27H27F3N2O4S and a molecular weight of 532.58 g/mol. Its IUPAC name is 2-[(4S)-1-[(1R)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl sulfamate.

Molecular Properties

Compound Name2-[(4S)-1-[(1R)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl sulfamate
PubChem CID91338179
Molecular FormulaC27H27F3N2O4S
Molecular Weight532.58 g/mol
Exact Mass532.16
IUPAC Name2-[(4S)-1-[(1R)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl sulfamate
SMILESC[C@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@@](CCOS(N)(=O)=O)(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C27H27F3N2O4S/c1-18(19-2-4-20(5-3-19)24-11-10-23(29)16-25(24)30)32-14-12-27(17-26(32)33,13-15-36-37(31,34)35)21-6-8-22(28)9-7-21/h2-11,16,18H,12-15,17H2,1H3,(H2,31,34,35)/t18-,27+/m1/s1
InChIKeyBOFLBPFZALPRNU-CLYVBNDRSA-N
XLogP5.00
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-[(1R)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl sulfamate?
The IUPAC name of 2-[(4S)-1-[(1R)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl sulfamate (CID 91338179) is 2-[(4S)-1-[(1R)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl sulfamate.
What is the SMILES notation for 2-[(4S)-1-[(1R)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl sulfamate?
The canonical SMILES for 2-[(4S)-1-[(1R)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl sulfamate is C[C@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@@](CCOS(N)(=O)=O)(c2ccc(F)cc2)CC1=O.
What is the InChIKey of 2-[(4S)-1-[(1R)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl sulfamate?
The InChIKey is BOFLBPFZALPRNU-CLYVBNDRSA-N. The full InChI is InChI=1S/C27H27F3N2O4S/c1-18(19-2-4-20(5-3-19)24-11-10-23(29)16-25(24)30)32-14-12-27(17-26(32)33,13-15-36-37(31,34)35)21-6-8-22(28)9-7-21/h2-11,16,18H,12-15,17H2,1H3,(H2,31,34,35)/t18-,27+/m1/s1.
What are the key properties of 2-[(4S)-1-[(1R)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl sulfamate?
2-[(4S)-1-[(1R)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl sulfamate has a molecular weight of 532.58 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1-[(1R)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl sulfamate is sourced from PubChem (CID 91338179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).