N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfonyl)phenyl]propan-2-yl]carbamate

C17H14F4NO5S- — CID 22261607

IUPACN-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfonyl)phenyl]propan-2-yl]carbamate
SMILESO=C([O-])NC(Cc1cccc(S(=O)(=O)C(F)(F)F)c1)C(O)c1ccc(F)cc1
InChIInChI=1S/C17H15F4NO5S/c18-12-6-4-11(5-7-12)15(23)14(22-16(24)25)9-10-2-1-3-13(8-10)28(26,27)17(19,20)21/h1-8,14-15,22-23H,9H2,(H,24,25)/p-1
InChIKeyIQJZCGCYFBSYQL-UHFFFAOYSA-M
MW420.36 g/mol
LogP1.70
Rot. Bonds6

About N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfonyl)phenyl]propan-2-yl]carbamate

N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfonyl)phenyl]propan-2-yl]carbamate (PubChem CID 22261607) has the molecular formula C17H14F4NO5S- and a molecular weight of 420.36 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfonyl)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfonyl)phenyl]propan-2-yl]carbamate
PubChem CID22261607
Molecular FormulaC17H14F4NO5S-
Molecular Weight420.36 g/mol
Exact Mass420.05
IUPAC NameN-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfonyl)phenyl]propan-2-yl]carbamate
SMILESO=C([O-])NC(Cc1cccc(S(=O)(=O)C(F)(F)F)c1)C(O)c1ccc(F)cc1
InChIInChI=1S/C17H15F4NO5S/c18-12-6-4-11(5-7-12)15(23)14(22-16(24)25)9-10-2-1-3-13(8-10)28(26,27)17(19,20)21/h1-8,14-15,22-23H,9H2,(H,24,25)/p-1
InChIKeyIQJZCGCYFBSYQL-UHFFFAOYSA-M
XLogP1.70
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate
CID 22261948
4-fluoro-N-[1-(4-fluorophenyl)-1-hydroxy-3-(3-hydroxyphenyl)propan-2-yl]naphthalene-1-carboxamide
CID 22261489
4-fluoro-N-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide
CID 57454670
N-[1,3-bis(4-fluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide
CID 22261775
magnesium 2-cyclopentyl-3-[[3-(trifluoromethylsulfonyl)phenyl]methyl]butanedioate
CID 174383373
4-(4-fluorobenzoyl)-N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide
CID 22262341
N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenoxybenzamide
CID 22261718
3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methyl]propanoic acid
CID 22261415
N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
CID 22261658
N-[1-(4-fluorophenyl)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-phenylbutanamide
CID 22261523
(2R)-3-(3-tert-butylsulfonylphenyl)-2-methylpropanoic acid
CID 70069669
2-amino-3-[3-(1,1-difluoroethyl)phenyl]-1-(4-fluorophenyl)propan-1-ol
CID 22261599

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfonyl)phenyl]propan-2-yl]carbamate?
The IUPAC name of N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfonyl)phenyl]propan-2-yl]carbamate (CID 22261607) is N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfonyl)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfonyl)phenyl]propan-2-yl]carbamate?
The canonical SMILES for N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfonyl)phenyl]propan-2-yl]carbamate is O=C([O-])NC(Cc1cccc(S(=O)(=O)C(F)(F)F)c1)C(O)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfonyl)phenyl]propan-2-yl]carbamate?
The InChIKey is IQJZCGCYFBSYQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15F4NO5S/c18-12-6-4-11(5-7-12)15(23)14(22-16(24)25)9-10-2-1-3-13(8-10)28(26,27)17(19,20)21/h1-8,14-15,22-23H,9H2,(H,24,25)/p-1.
What are the key properties of N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfonyl)phenyl]propan-2-yl]carbamate?
N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfonyl)phenyl]propan-2-yl]carbamate has a molecular weight of 420.36 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfonyl)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 22261607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).