N-[4-[4-[(2-butylphenyl)carbamoyl]phenyl]phenyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C34H35F3N4O3 — CID 58428908

IUPACN-[4-[4-[(2-butylphenyl)carbamoyl]phenyl]phenyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCCCCc1ccccc1NC(=O)c1ccc(-c2ccc(NC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H35F3N4O3/c1-3-4-9-25-10-5-6-11-28(25)39-31(42)26-14-12-23(13-15-26)24-16-18-27(19-17-24)38-32(43)29-30(34(35,36)37)40-33(44-29)41-20-7-8-22(2)21-41/h5-6,10-19,22H,3-4,7-9,20-21H2,1-2H3,(H,38,43)(H,39,42)
InChIKeyMXDWPMDGHLJWOG-UHFFFAOYSA-N
MW604.67 g/mol
LogP8.44
Rot. Bonds9

About N-[4-[4-[(2-butylphenyl)carbamoyl]phenyl]phenyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[4-[4-[(2-butylphenyl)carbamoyl]phenyl]phenyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 58428908) has the molecular formula C34H35F3N4O3 and a molecular weight of 604.67 g/mol. Its IUPAC name is N-[4-[4-[(2-butylphenyl)carbamoyl]phenyl]phenyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[(2-butylphenyl)carbamoyl]phenyl]phenyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID58428908
Molecular FormulaC34H35F3N4O3
Molecular Weight604.67 g/mol
Exact Mass604.27
IUPAC NameN-[4-[4-[(2-butylphenyl)carbamoyl]phenyl]phenyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCCCCc1ccccc1NC(=O)c1ccc(-c2ccc(NC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H35F3N4O3/c1-3-4-9-25-10-5-6-11-28(25)39-31(42)26-14-12-23(13-15-26)24-16-18-27(19-17-24)38-32(43)29-30(34(35,36)37)40-33(44-29)41-20-7-8-22(2)21-41/h5-6,10-19,22H,3-4,7-9,20-21H2,1-2H3,(H,38,43)(H,39,42)
InChIKeyMXDWPMDGHLJWOG-UHFFFAOYSA-N
XLogP8.44
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-butylphenyl)carbamoyl]phenyl]phenyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[4-[4-[(2-butylphenyl)carbamoyl]phenyl]phenyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 58428908) is N-[4-[4-[(2-butylphenyl)carbamoyl]phenyl]phenyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-[4-[(2-butylphenyl)carbamoyl]phenyl]phenyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[4-[4-[(2-butylphenyl)carbamoyl]phenyl]phenyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is CCCCc1ccccc1NC(=O)c1ccc(-c2ccc(NC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[4-[4-[(2-butylphenyl)carbamoyl]phenyl]phenyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is MXDWPMDGHLJWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N4O3/c1-3-4-9-25-10-5-6-11-28(25)39-31(42)26-14-12-23(13-15-26)24-16-18-27(19-17-24)38-32(43)29-30(34(35,36)37)40-33(44-29)41-20-7-8-22(2)21-41/h5-6,10-19,22H,3-4,7-9,20-21H2,1-2H3,(H,38,43)(H,39,42).
What are the key properties of N-[4-[4-[(2-butylphenyl)carbamoyl]phenyl]phenyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[4-[4-[(2-butylphenyl)carbamoyl]phenyl]phenyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 604.67 g/mol, XLogP of 8.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2-butylphenyl)carbamoyl]phenyl]phenyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 58428908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).