(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(2-methoxynaphthalen-1-yl)methylamino]-N-methylpyrrolidine-2-carboxamide

C25H28ClN3O2 — CID 45249949

IUPAC(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(2-methoxynaphthalen-1-yl)methylamino]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](NCc2c(OC)ccc3ccccc23)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H28ClN3O2/c1-27-25(30)23-13-20(16-29(23)15-17-7-10-19(26)11-8-17)28-14-22-21-6-4-3-5-18(21)9-12-24(22)31-2/h3-12,20,23,28H,13-16H2,1-2H3,(H,27,30)/t20-,23-/m0/s1
InChIKeyLBYKTQOOPNTTNS-REWPJTCUSA-N
MW437.97 g/mol
LogP3.98
Rot. Bonds7

About (2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(2-methoxynaphthalen-1-yl)methylamino]-N-methylpyrrolidine-2-carboxamide

(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(2-methoxynaphthalen-1-yl)methylamino]-N-methylpyrrolidine-2-carboxamide (PubChem CID 45249949) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is (2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(2-methoxynaphthalen-1-yl)methylamino]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(2-methoxynaphthalen-1-yl)methylamino]-N-methylpyrrolidine-2-carboxamide
PubChem CID45249949
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Name(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(2-methoxynaphthalen-1-yl)methylamino]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](NCc2c(OC)ccc3ccccc23)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H28ClN3O2/c1-27-25(30)23-13-20(16-29(23)15-17-7-10-19(26)11-8-17)28-14-22-21-6-4-3-5-18(21)9-12-24(22)31-2/h3-12,20,23,28H,13-16H2,1-2H3,(H,27,30)/t20-,23-/m0/s1
InChIKeyLBYKTQOOPNTTNS-REWPJTCUSA-N
XLogP3.98
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-4-[(2,6-difluorophenyl)methylamino]-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
CID 126466713
(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307015
(2S,4R)-N-methyl-1-(naphthalen-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 118755358
(2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 126464454
(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45179273
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2,5-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45244853
(2S,4S)-1-benzyl-4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-N-methylpyrrolidine-2-carboxamide
CID 126465437
(2S,4R)-1-benzyl-4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-N-methylpyrrolidine-2-carboxamide
CID 126463912
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-[(4-methoxynaphthalen-1-yl)methylamino]pyrrolidine-2-carboxamide
CID 118757919
(2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45223733
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45235483
(2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(3-phenylmethoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45245718

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(2-methoxynaphthalen-1-yl)methylamino]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(2-methoxynaphthalen-1-yl)methylamino]-N-methylpyrrolidine-2-carboxamide (CID 45249949) is (2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(2-methoxynaphthalen-1-yl)methylamino]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(2-methoxynaphthalen-1-yl)methylamino]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(2-methoxynaphthalen-1-yl)methylamino]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](NCc2c(OC)ccc3ccccc23)CN1Cc1ccc(Cl)cc1.
What is the InChIKey of (2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(2-methoxynaphthalen-1-yl)methylamino]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is LBYKTQOOPNTTNS-REWPJTCUSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c1-27-25(30)23-13-20(16-29(23)15-17-7-10-19(26)11-8-17)28-14-22-21-6-4-3-5-18(21)9-12-24(22)31-2/h3-12,20,23,28H,13-16H2,1-2H3,(H,27,30)/t20-,23-/m0/s1.
What are the key properties of (2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(2-methoxynaphthalen-1-yl)methylamino]-N-methylpyrrolidine-2-carboxamide?
(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(2-methoxynaphthalen-1-yl)methylamino]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 437.97 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(2-methoxynaphthalen-1-yl)methylamino]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 45249949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).