(2S,4S)-4-[(3-chlorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide

C24H31ClFN3O — CID 45220586

IUPAC(2S,4S)-4-[(3-chlorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)CN1C[C@@H](NCc2cccc(Cl)c2)C[C@H]1C(=O)NCCc1ccccc1F
InChIInChI=1S/C24H31ClFN3O/c1-17(2)15-29-16-21(28-14-18-6-5-8-20(25)12-18)13-23(29)24(30)27-11-10-19-7-3-4-9-22(19)26/h3-9,12,17,21,23,28H,10-11,13-16H2,1-2H3,(H,27,30)/t21-,23-/m0/s1
InChIKeyWOMIUXSMDMLPIK-GMAHTHKFSA-N
MW431.98 g/mol
LogP4.03
Rot. Bonds9

About (2S,4S)-4-[(3-chlorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide

(2S,4S)-4-[(3-chlorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide (PubChem CID 45220586) has the molecular formula C24H31ClFN3O and a molecular weight of 431.98 g/mol. Its IUPAC name is (2S,4S)-4-[(3-chlorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-[(3-chlorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
PubChem CID45220586
Molecular FormulaC24H31ClFN3O
Molecular Weight431.98 g/mol
Exact Mass431.21
IUPAC Name(2S,4S)-4-[(3-chlorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)CN1C[C@@H](NCc2cccc(Cl)c2)C[C@H]1C(=O)NCCc1ccccc1F
InChIInChI=1S/C24H31ClFN3O/c1-17(2)15-29-16-21(28-14-18-6-5-8-20(25)12-18)13-23(29)24(30)27-11-10-19-7-3-4-9-22(19)26/h3-9,12,17,21,23,28H,10-11,13-16H2,1-2H3,(H,27,30)/t21-,23-/m0/s1
InChIKeyWOMIUXSMDMLPIK-GMAHTHKFSA-N
XLogP4.03
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.98
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 45241902
(2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide
CID 45238243
(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 45185842
(2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(3-hydroxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45222902
(2S,4S)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 118755738
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(3,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 45210239
2-N-[2-(3-chlorophenyl)ethyl]-1-N-[2-(2-fluorophenyl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109137606
(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(4-propan-2-ylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 28955423
(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307015
(2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45197212
(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45236179
(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45217217

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(3-chlorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-[(3-chlorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide (CID 45220586) is (2S,4S)-4-[(3-chlorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-[(3-chlorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-[(3-chlorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide is CC(C)CN1C[C@@H](NCc2cccc(Cl)c2)C[C@H]1C(=O)NCCc1ccccc1F.
What is the InChIKey of (2S,4S)-4-[(3-chlorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is WOMIUXSMDMLPIK-GMAHTHKFSA-N. The full InChI is InChI=1S/C24H31ClFN3O/c1-17(2)15-29-16-21(28-14-18-6-5-8-20(25)12-18)13-23(29)24(30)27-11-10-19-7-3-4-9-22(19)26/h3-9,12,17,21,23,28H,10-11,13-16H2,1-2H3,(H,27,30)/t21-,23-/m0/s1.
What are the key properties of (2S,4S)-4-[(3-chlorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide?
(2S,4S)-4-[(3-chlorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 431.98 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(3-chlorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45220586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).