2-chloro-N-[(1S)-1-(2-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide

C22H24ClF3N2O2 — CID 24757598

IUPAC2-chloro-N-[(1S)-1-(2-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccccc1[C@@H](CN1CCCC1C)NC(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C22H24ClF3N2O2/c1-14-7-6-12-28(14)13-18(15-8-3-4-11-19(15)30-2)27-21(29)16-9-5-10-17(20(16)23)22(24,25)26/h3-5,8-11,14,18H,6-7,12-13H2,1-2H3,(H,27,29)/t14?,18-/m1/s1
InChIKeyFUZKAKGYDLOIPZ-XPKAQORNSA-N
MW440.89 g/mol
LogP5.32
Rot. Bonds6

About 2-chloro-N-[(1S)-1-(2-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide

2-chloro-N-[(1S)-1-(2-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 24757598) has the molecular formula C22H24ClF3N2O2 and a molecular weight of 440.89 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-1-(2-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-1-(2-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
PubChem CID24757598
Molecular FormulaC22H24ClF3N2O2
Molecular Weight440.89 g/mol
Exact Mass440.15
IUPAC Name2-chloro-N-[(1S)-1-(2-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccccc1[C@@H](CN1CCCC1C)NC(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C22H24ClF3N2O2/c1-14-7-6-12-28(14)13-18(15-8-3-4-11-19(15)30-2)27-21(29)16-9-5-10-17(20(16)23)22(24,25)26/h3-5,8-11,14,18H,6-7,12-13H2,1-2H3,(H,27,29)/t14?,18-/m1/s1
InChIKeyFUZKAKGYDLOIPZ-XPKAQORNSA-N
XLogP5.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.89
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-1-(2-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(1S)-1-(2-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide (CID 24757598) is 2-chloro-N-[(1S)-1-(2-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(1S)-1-(2-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(1S)-1-(2-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide is COc1ccccc1[C@@H](CN1CCCC1C)NC(=O)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 2-chloro-N-[(1S)-1-(2-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FUZKAKGYDLOIPZ-XPKAQORNSA-N. The full InChI is InChI=1S/C22H24ClF3N2O2/c1-14-7-6-12-28(14)13-18(15-8-3-4-11-19(15)30-2)27-21(29)16-9-5-10-17(20(16)23)22(24,25)26/h3-5,8-11,14,18H,6-7,12-13H2,1-2H3,(H,27,29)/t14?,18-/m1/s1.
What are the key properties of 2-chloro-N-[(1S)-1-(2-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[(1S)-1-(2-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 440.89 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-1-(2-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 24757598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).