2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide

C37H31ClF4N2O3 — CID 22267273

IUPAC2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
SMILESCc1cccc(C2CCN(Cc3cc4c(-c5ccccc5)c(CC(=O)Nc5ccc(F)cc5C(F)(F)F)c(=O)oc4cc3Cl)CC2)c1
InChIInChI=1S/C37H31ClF4N2O3/c1-22-6-5-9-25(16-22)23-12-14-44(15-13-23)21-26-17-28-33(20-31(26)38)47-36(46)29(35(28)24-7-3-2-4-8-24)19-34(45)43-32-11-10-27(39)18-30(32)37(40,41)42/h2-11,16-18,20,23H,12-15,19,21H2,1H3,(H,43,45)
InChIKeyPWGHLYHSQNNXJR-UHFFFAOYSA-N
MW663.11 g/mol
LogP9.14
Rot. Bonds7

About 2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide

2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide (PubChem CID 22267273) has the molecular formula C37H31ClF4N2O3 and a molecular weight of 663.11 g/mol. Its IUPAC name is 2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
PubChem CID22267273
Molecular FormulaC37H31ClF4N2O3
Molecular Weight663.11 g/mol
Exact Mass662.20
IUPAC Name2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
SMILESCc1cccc(C2CCN(Cc3cc4c(-c5ccccc5)c(CC(=O)Nc5ccc(F)cc5C(F)(F)F)c(=O)oc4cc3Cl)CC2)c1
InChIInChI=1S/C37H31ClF4N2O3/c1-22-6-5-9-25(16-22)23-12-14-44(15-13-23)21-26-17-28-33(20-31(26)38)47-36(46)29(35(28)24-7-3-2-4-8-24)19-34(45)43-32-11-10-27(39)18-30(32)37(40,41)42/h2-11,16-18,20,23H,12-15,19,21H2,1H3,(H,43,45)
InChIKeyPWGHLYHSQNNXJR-UHFFFAOYSA-N
XLogP9.14
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.11
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide (CID 22267273) is 2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide is Cc1cccc(C2CCN(Cc3cc4c(-c5ccccc5)c(CC(=O)Nc5ccc(F)cc5C(F)(F)F)c(=O)oc4cc3Cl)CC2)c1.
What is the InChIKey of 2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PWGHLYHSQNNXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31ClF4N2O3/c1-22-6-5-9-25(16-22)23-12-14-44(15-13-23)21-26-17-28-33(20-31(26)38)47-36(46)29(35(28)24-7-3-2-4-8-24)19-34(45)43-32-11-10-27(39)18-30(32)37(40,41)42/h2-11,16-18,20,23H,12-15,19,21H2,1H3,(H,43,45).
What are the key properties of 2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide?
2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 663.11 g/mol, XLogP of 9.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 22267273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).