2-chloro-N-[3-[(cyclopropanecarbonylamino)methyl]-4-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide

C23H20ClF5N2O2 — CID 167282103

IUPAC2-chloro-N-[3-[(cyclopropanecarbonylamino)methyl]-4-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide
SMILESCC1(Cl)C(C(=O)Nc2ccc(F)c(CNC(=O)C3CC3)c2)C1c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C23H20ClF5N2O2/c1-22(24)18(12-4-6-17(26)15(9-12)23(27,28)29)19(22)21(33)31-14-5-7-16(25)13(8-14)10-30-20(32)11-2-3-11/h4-9,11,18-19H,2-3,10H2,1H3,(H,30,32)(H,31,33)
InChIKeyAPEONOXDYNYYFR-UHFFFAOYSA-N
MW486.87 g/mol
LogP5.36
Rot. Bonds6

About 2-chloro-N-[3-[(cyclopropanecarbonylamino)methyl]-4-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide

2-chloro-N-[3-[(cyclopropanecarbonylamino)methyl]-4-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 167282103) has the molecular formula C23H20ClF5N2O2 and a molecular weight of 486.87 g/mol. Its IUPAC name is 2-chloro-N-[3-[(cyclopropanecarbonylamino)methyl]-4-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(cyclopropanecarbonylamino)methyl]-4-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide
PubChem CID167282103
Molecular FormulaC23H20ClF5N2O2
Molecular Weight486.87 g/mol
Exact Mass486.11
IUPAC Name2-chloro-N-[3-[(cyclopropanecarbonylamino)methyl]-4-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide
SMILESCC1(Cl)C(C(=O)Nc2ccc(F)c(CNC(=O)C3CC3)c2)C1c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C23H20ClF5N2O2/c1-22(24)18(12-4-6-17(26)15(9-12)23(27,28)29)19(22)21(33)31-14-5-7-16(25)13(8-14)10-30-20(32)11-2-3-11/h4-9,11,18-19H,2-3,10H2,1H3,(H,30,32)(H,31,33)
InChIKeyAPEONOXDYNYYFR-UHFFFAOYSA-N
XLogP5.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.87
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(cyclopropanecarbonylamino)methyl]-4-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of 2-chloro-N-[3-[(cyclopropanecarbonylamino)methyl]-4-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide (CID 167282103) is 2-chloro-N-[3-[(cyclopropanecarbonylamino)methyl]-4-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 2-chloro-N-[3-[(cyclopropanecarbonylamino)methyl]-4-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for 2-chloro-N-[3-[(cyclopropanecarbonylamino)methyl]-4-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide is CC1(Cl)C(C(=O)Nc2ccc(F)c(CNC(=O)C3CC3)c2)C1c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N-[3-[(cyclopropanecarbonylamino)methyl]-4-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is APEONOXDYNYYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF5N2O2/c1-22(24)18(12-4-6-17(26)15(9-12)23(27,28)29)19(22)21(33)31-14-5-7-16(25)13(8-14)10-30-20(32)11-2-3-11/h4-9,11,18-19H,2-3,10H2,1H3,(H,30,32)(H,31,33).
What are the key properties of 2-chloro-N-[3-[(cyclopropanecarbonylamino)methyl]-4-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide?
2-chloro-N-[3-[(cyclopropanecarbonylamino)methyl]-4-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 486.87 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(cyclopropanecarbonylamino)methyl]-4-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 167282103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).