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

C36H46ClF3N4O3 — CID 159703398

IUPAC2-chloro-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide;(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine
SMILESCOc1cccc([C@@H](CN2CCCC2C)NC(=O)c2cccc(C(F)(F)F)c2Cl)c1.COc1cccc([C@H](N)CN2CCCC2C)c1
InChIInChI=1S/C22H24ClF3N2O2.C14H22N2O/c1-14-6-5-11-28(14)13-19(15-7-3-8-16(12-15)30-2)27-21(29)17-9-4-10-18(20(17)23)22(24,25)26;1-11-5-4-8-16(11)10-14(15)12-6-3-7-13(9-12)17-2/h3-4,7-10,12,14,19H,5-6,11,13H2,1-2H3,(H,27,29);3,6-7,9,11,14H,4-5,8,10,15H2,1-2H3/t14?,19-;11?,14-/m11/s1
InChIKeyMXXFSMRNHYIAEV-BHMIGEALSA-N
MW675.24 g/mol
LogP7.50
Rot. Bonds10

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

2-chloro-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide;(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine (PubChem CID 159703398) has the molecular formula C36H46ClF3N4O3 and a molecular weight of 675.24 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide;(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine.

Molecular Properties

Compound Name2-chloro-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide;(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine
PubChem CID159703398
Molecular FormulaC36H46ClF3N4O3
Molecular Weight675.24 g/mol
Exact Mass674.32
IUPAC Name2-chloro-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide;(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine
SMILESCOc1cccc([C@@H](CN2CCCC2C)NC(=O)c2cccc(C(F)(F)F)c2Cl)c1.COc1cccc([C@H](N)CN2CCCC2C)c1
InChIInChI=1S/C22H24ClF3N2O2.C14H22N2O/c1-14-6-5-11-28(14)13-19(15-7-3-8-16(12-15)30-2)27-21(29)17-9-4-10-18(20(17)23)22(24,25)26;1-11-5-4-8-16(11)10-14(15)12-6-3-7-13(9-12)17-2/h3-4,7-10,12,14,19H,5-6,11,13H2,1-2H3,(H,27,29);3,6-7,9,11,14H,4-5,8,10,15H2,1-2H3/t14?,19-;11?,14-/m11/s1
InChIKeyMXXFSMRNHYIAEV-BHMIGEALSA-N
XLogP7.50
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.24
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[(1S)-1-(2-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 24757598
2-chloro-N-[2-(2-methylpyrrolidin-1-yl)-1-pyridin-2-ylethyl]-3-(trifluoromethyl)benzamide
CID 24756561
anisole;2-chloro-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 143551131
2-chloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]-5-(trifluoromethyl)benzamide
CID 24757698
2-chloro-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 143551121
2,3-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,4-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,3,5-trichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide
CID 87709085
2-chloro-N-[(S)-[(2R,6R)-1,6-dimethylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide
CID 11998344
N-[2-azabicyclo[2.1.1]hexan-1-yl-(3-methoxyphenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
CID 46863105
[3-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-methylpiperidin-2-yl]methyl]phenyl] trifluoromethanesulfonate
CID 87727068
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(3-methoxyphenyl)ethanamine
CID 65320749
1-(3-methoxyphenyl)-2-(4-methylazepan-1-yl)ethanamine
CID 55249009
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3939632

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide;(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine?
The IUPAC name of 2-chloro-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide;(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine (CID 159703398) is 2-chloro-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide;(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine.
What is the SMILES notation for 2-chloro-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide;(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine?
The canonical SMILES for 2-chloro-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide;(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine is COc1cccc([C@@H](CN2CCCC2C)NC(=O)c2cccc(C(F)(F)F)c2Cl)c1.COc1cccc([C@H](N)CN2CCCC2C)c1.
What is the InChIKey of 2-chloro-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide;(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine?
The InChIKey is MXXFSMRNHYIAEV-BHMIGEALSA-N. The full InChI is InChI=1S/C22H24ClF3N2O2.C14H22N2O/c1-14-6-5-11-28(14)13-19(15-7-3-8-16(12-15)30-2)27-21(29)17-9-4-10-18(20(17)23)22(24,25)26;1-11-5-4-8-16(11)10-14(15)12-6-3-7-13(9-12)17-2/h3-4,7-10,12,14,19H,5-6,11,13H2,1-2H3,(H,27,29);3,6-7,9,11,14H,4-5,8,10,15H2,1-2H3/t14?,19-;11?,14-/m11/s1.
What are the key properties of 2-chloro-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide;(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine?
2-chloro-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide;(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine has a molecular weight of 675.24 g/mol, XLogP of 7.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide;(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine is sourced from PubChem (CID 159703398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).