4-fluoro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-carboxamide

C27H20F5NO2 — CID 11955374

IUPAC4-fluoro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-carboxamide
SMILESO=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)[C@@H](O)c1ccc(F)cc1)c1ccc(F)c2ccccc12
InChIInChI=1S/C27H20F5NO2/c28-19-11-7-17(8-12-19)25(34)24(15-16-5-9-18(10-6-16)27(30,31)32)33-26(35)22-13-14-23(29)21-4-2-1-3-20(21)22/h1-14,24-25,34H,15H2,(H,33,35)/t24-,25+/m1/s1
InChIKeyBCLGTJWFFUBSLX-RPBOFIJWSA-N
MW485.45 g/mol
LogP6.21
Rot. Bonds6

About 4-fluoro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-carboxamide

4-fluoro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-carboxamide (PubChem CID 11955374) has the molecular formula C27H20F5NO2 and a molecular weight of 485.45 g/mol. Its IUPAC name is 4-fluoro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-carboxamide
PubChem CID11955374
Molecular FormulaC27H20F5NO2
Molecular Weight485.45 g/mol
Exact Mass485.14
IUPAC Name4-fluoro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-carboxamide
SMILESO=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)[C@@H](O)c1ccc(F)cc1)c1ccc(F)c2ccccc12
InChIInChI=1S/C27H20F5NO2/c28-19-11-7-17(8-12-19)25(34)24(15-16-5-9-18(10-6-16)27(30,31)32)33-26(35)22-13-14-23(29)21-4-2-1-3-20(21)22/h1-14,24-25,34H,15H2,(H,33,35)/t24-,25+/m1/s1
InChIKeyBCLGTJWFFUBSLX-RPBOFIJWSA-N
XLogP6.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.45
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-carboxamide?
The IUPAC name of 4-fluoro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-carboxamide (CID 11955374) is 4-fluoro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-carboxamide.
What is the SMILES notation for 4-fluoro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-carboxamide?
The canonical SMILES for 4-fluoro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-carboxamide is O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)[C@@H](O)c1ccc(F)cc1)c1ccc(F)c2ccccc12.
What is the InChIKey of 4-fluoro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-carboxamide?
The InChIKey is BCLGTJWFFUBSLX-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H20F5NO2/c28-19-11-7-17(8-12-19)25(34)24(15-16-5-9-18(10-6-16)27(30,31)32)33-26(35)22-13-14-23(29)21-4-2-1-3-20(21)22/h1-14,24-25,34H,15H2,(H,33,35)/t24-,25+/m1/s1.
What are the key properties of 4-fluoro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-carboxamide?
4-fluoro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-carboxamide has a molecular weight of 485.45 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 11955374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).