N-[(3R,4S)-4-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide

C21H22ClF3N2O2 — CID 58009216

IUPACN-[(3R,4S)-4-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)N(C)[C@H]2CNC[C@@H]2c2ccc(Cl)cc2C)cc1C(F)(F)F
InChIInChI=1S/C21H22ClF3N2O2/c1-12-8-14(22)5-6-15(12)16-10-26-11-18(16)27(2)20(28)13-4-7-19(29-3)17(9-13)21(23,24)25/h4-9,16,18,26H,10-11H2,1-3H3/t16-,18+/m1/s1
InChIKeyLNKMSCWCKBAZFE-AEFFLSMTSA-N
MW426.87 g/mol
LogP4.50
Rot. Bonds4

About N-[(3R,4S)-4-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide

N-[(3R,4S)-4-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide (PubChem CID 58009216) has the molecular formula C21H22ClF3N2O2 and a molecular weight of 426.87 g/mol. Its IUPAC name is N-[(3R,4S)-4-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
PubChem CID58009216
Molecular FormulaC21H22ClF3N2O2
Molecular Weight426.87 g/mol
Exact Mass426.13
IUPAC NameN-[(3R,4S)-4-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)N(C)[C@H]2CNC[C@@H]2c2ccc(Cl)cc2C)cc1C(F)(F)F
InChIInChI=1S/C21H22ClF3N2O2/c1-12-8-14(22)5-6-15(12)16-10-26-11-18(16)27(2)20(28)13-4-7-19(29-3)17(9-13)21(23,24)25/h4-9,16,18,26H,10-11H2,1-3H3/t16-,18+/m1/s1
InChIKeyLNKMSCWCKBAZFE-AEFFLSMTSA-N
XLogP4.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.87
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3R,4S)-4-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3R,4S)-4-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide (CID 58009216) is N-[(3R,4S)-4-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3R,4S)-4-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3R,4S)-4-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide is COc1ccc(C(=O)N(C)[C@H]2CNC[C@@H]2c2ccc(Cl)cc2C)cc1C(F)(F)F.
What is the InChIKey of N-[(3R,4S)-4-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is LNKMSCWCKBAZFE-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H22ClF3N2O2/c1-12-8-14(22)5-6-15(12)16-10-26-11-18(16)27(2)20(28)13-4-7-19(29-3)17(9-13)21(23,24)25/h4-9,16,18,26H,10-11H2,1-3H3/t16-,18+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?
N-[(3R,4S)-4-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 426.87 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58009216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).