1-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide

C24H21F4NO4 — CID 122675091

IUPAC1-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide
SMILESO=C(N[C@H]1CCOC[C@@H]1O)c1cc(Cc2ccc(OC(F)(F)F)cc2)c2ccccc2c1F
InChIInChI=1S/C24H21F4NO4/c25-22-18-4-2-1-3-17(18)15(11-14-5-7-16(8-6-14)33-24(26,27)28)12-19(22)23(31)29-20-9-10-32-13-21(20)30/h1-8,12,20-21,30H,9-11,13H2,(H,29,31)/t20-,21-/m0/s1
InChIKeyNZMSZBWQPZHKMS-SFTDATJTSA-N
MW463.43 g/mol
LogP4.35
Rot. Bonds5

About 1-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide

1-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide (PubChem CID 122675091) has the molecular formula C24H21F4NO4 and a molecular weight of 463.43 g/mol. Its IUPAC name is 1-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name1-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide
PubChem CID122675091
Molecular FormulaC24H21F4NO4
Molecular Weight463.43 g/mol
Exact Mass463.14
IUPAC Name1-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide
SMILESO=C(N[C@H]1CCOC[C@@H]1O)c1cc(Cc2ccc(OC(F)(F)F)cc2)c2ccccc2c1F
InChIInChI=1S/C24H21F4NO4/c25-22-18-4-2-1-3-17(18)15(11-14-5-7-16(8-6-14)33-24(26,27)28)12-19(22)23(31)29-20-9-10-32-13-21(20)30/h1-8,12,20-21,30H,9-11,13H2,(H,29,31)/t20-,21-/m0/s1
InChIKeyNZMSZBWQPZHKMS-SFTDATJTSA-N
XLogP4.35
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide?
The IUPAC name of 1-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide (CID 122675091) is 1-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide.
What is the SMILES notation for 1-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide?
The canonical SMILES for 1-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide is O=C(N[C@H]1CCOC[C@@H]1O)c1cc(Cc2ccc(OC(F)(F)F)cc2)c2ccccc2c1F.
What is the InChIKey of 1-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide?
The InChIKey is NZMSZBWQPZHKMS-SFTDATJTSA-N. The full InChI is InChI=1S/C24H21F4NO4/c25-22-18-4-2-1-3-17(18)15(11-14-5-7-16(8-6-14)33-24(26,27)28)12-19(22)23(31)29-20-9-10-32-13-21(20)30/h1-8,12,20-21,30H,9-11,13H2,(H,29,31)/t20-,21-/m0/s1.
What are the key properties of 1-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide?
1-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide has a molecular weight of 463.43 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 122675091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).