N-[1-(4-fluorophenyl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-phenylbutanoylamino)naphthalene-1-carboxamide

C37H30F4N2O3 — CID 139928890

IUPACN-[1-(4-fluorophenyl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-phenylbutanoylamino)naphthalene-1-carboxamide
SMILESO=C(CCCc1ccccc1)Nc1ccc2ccccc2c1C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C37H30F4N2O3/c38-29-20-15-27(16-21-29)35(45)32(23-25-13-18-28(19-14-25)37(39,40)41)43-36(46)34-30-11-5-4-10-26(30)17-22-31(34)42-33(44)12-6-9-24-7-2-1-3-8-24/h1-5,7-8,10-11,13-22,32H,6,9,12,23H2,(H,42,44)(H,43,46)
InChIKeyREVDMBYVOTVFFJ-UHFFFAOYSA-N
MW626.65 g/mol
LogP8.18
Rot. Bonds11

About N-[1-(4-fluorophenyl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-phenylbutanoylamino)naphthalene-1-carboxamide

N-[1-(4-fluorophenyl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-phenylbutanoylamino)naphthalene-1-carboxamide (PubChem CID 139928890) has the molecular formula C37H30F4N2O3 and a molecular weight of 626.65 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-phenylbutanoylamino)naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-phenylbutanoylamino)naphthalene-1-carboxamide
PubChem CID139928890
Molecular FormulaC37H30F4N2O3
Molecular Weight626.65 g/mol
Exact Mass626.22
IUPAC NameN-[1-(4-fluorophenyl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-phenylbutanoylamino)naphthalene-1-carboxamide
SMILESO=C(CCCc1ccccc1)Nc1ccc2ccccc2c1C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C37H30F4N2O3/c38-29-20-15-27(16-21-29)35(45)32(23-25-13-18-28(19-14-25)37(39,40)41)43-36(46)34-30-11-5-4-10-26(30)17-22-31(34)42-33(44)12-6-9-24-7-2-1-3-8-24/h1-5,7-8,10-11,13-22,32H,6,9,12,23H2,(H,42,44)(H,43,46)
InChIKeyREVDMBYVOTVFFJ-UHFFFAOYSA-N
XLogP8.18
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.65
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-phenylbutanoylamino)naphthalene-1-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-phenylbutanoylamino)naphthalene-1-carboxamide (CID 139928890) is N-[1-(4-fluorophenyl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-phenylbutanoylamino)naphthalene-1-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-phenylbutanoylamino)naphthalene-1-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-phenylbutanoylamino)naphthalene-1-carboxamide is O=C(CCCc1ccccc1)Nc1ccc2ccccc2c1C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-phenylbutanoylamino)naphthalene-1-carboxamide?
The InChIKey is REVDMBYVOTVFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F4N2O3/c38-29-20-15-27(16-21-29)35(45)32(23-25-13-18-28(19-14-25)37(39,40)41)43-36(46)34-30-11-5-4-10-26(30)17-22-31(34)42-33(44)12-6-9-24-7-2-1-3-8-24/h1-5,7-8,10-11,13-22,32H,6,9,12,23H2,(H,42,44)(H,43,46).
What are the key properties of N-[1-(4-fluorophenyl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-phenylbutanoylamino)naphthalene-1-carboxamide?
N-[1-(4-fluorophenyl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-phenylbutanoylamino)naphthalene-1-carboxamide has a molecular weight of 626.65 g/mol, XLogP of 8.18, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-phenylbutanoylamino)naphthalene-1-carboxamide is sourced from PubChem (CID 139928890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).