3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyridin-2-ylphenyl)ethyl]-5-(trifluoromethyl)benzamide

C25H22ClF3N2O — CID 162501321

IUPAC3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyridin-2-ylphenyl)ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(c1ccccc1-c1ccccn1)N(CC1CC1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C25H22ClF3N2O/c1-16(21-6-2-3-7-22(21)23-8-4-5-11-30-23)31(15-17-9-10-17)24(32)18-12-19(25(27,28)29)14-20(26)13-18/h2-8,11-14,16-17H,9-10,15H2,1H3
InChIKeyYQLRGAGJTDTKFI-UHFFFAOYSA-N
MW458.91 g/mol
LogP7.03
Rot. Bonds6

About 3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyridin-2-ylphenyl)ethyl]-5-(trifluoromethyl)benzamide

3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyridin-2-ylphenyl)ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 162501321) has the molecular formula C25H22ClF3N2O and a molecular weight of 458.91 g/mol. Its IUPAC name is 3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyridin-2-ylphenyl)ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyridin-2-ylphenyl)ethyl]-5-(trifluoromethyl)benzamide
PubChem CID162501321
Molecular FormulaC25H22ClF3N2O
Molecular Weight458.91 g/mol
Exact Mass458.14
IUPAC Name3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyridin-2-ylphenyl)ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(c1ccccc1-c1ccccn1)N(CC1CC1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C25H22ClF3N2O/c1-16(21-6-2-3-7-22(21)23-8-4-5-11-30-23)31(15-17-9-10-17)24(32)18-12-19(25(27,28)29)14-20(26)13-18/h2-8,11-14,16-17H,9-10,15H2,1H3
InChIKeyYQLRGAGJTDTKFI-UHFFFAOYSA-N
XLogP7.03
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.91
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyridin-2-ylphenyl)ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyridin-2-ylphenyl)ethyl]-5-(trifluoromethyl)benzamide (CID 162501321) is 3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyridin-2-ylphenyl)ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyridin-2-ylphenyl)ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyridin-2-ylphenyl)ethyl]-5-(trifluoromethyl)benzamide is CC(c1ccccc1-c1ccccn1)N(CC1CC1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyridin-2-ylphenyl)ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is YQLRGAGJTDTKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O/c1-16(21-6-2-3-7-22(21)23-8-4-5-11-30-23)31(15-17-9-10-17)24(32)18-12-19(25(27,28)29)14-20(26)13-18/h2-8,11-14,16-17H,9-10,15H2,1H3.
What are the key properties of 3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyridin-2-ylphenyl)ethyl]-5-(trifluoromethyl)benzamide?
3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyridin-2-ylphenyl)ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 458.91 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyridin-2-ylphenyl)ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 162501321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).