(2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(3-phenylmethoxyphenyl)methylamino]pyrrolidine-2-carboxamide

C27H30ClN3O2 — CID 45245718

IUPAC(2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(3-phenylmethoxyphenyl)methylamino]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](NCc2cccc(OCc3ccccc3)c2)CN1Cc1cccc(Cl)c1
InChIInChI=1S/C27H30ClN3O2/c1-29-27(32)26-15-24(18-31(26)17-22-10-5-11-23(28)13-22)30-16-21-9-6-12-25(14-21)33-19-20-7-3-2-4-8-20/h2-14,24,26,30H,15-19H2,1H3,(H,29,32)/t24-,26-/m0/s1
InChIKeyYTIWGULFWUVCJY-AHWVRZQESA-N
MW464.01 g/mol
LogP4.40
Rot. Bonds9

About (2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(3-phenylmethoxyphenyl)methylamino]pyrrolidine-2-carboxamide

(2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(3-phenylmethoxyphenyl)methylamino]pyrrolidine-2-carboxamide (PubChem CID 45245718) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is (2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(3-phenylmethoxyphenyl)methylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(3-phenylmethoxyphenyl)methylamino]pyrrolidine-2-carboxamide
PubChem CID45245718
Molecular FormulaC27H30ClN3O2
Molecular Weight464.01 g/mol
Exact Mass463.20
IUPAC Name(2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(3-phenylmethoxyphenyl)methylamino]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](NCc2cccc(OCc3ccccc3)c2)CN1Cc1cccc(Cl)c1
InChIInChI=1S/C27H30ClN3O2/c1-29-27(32)26-15-24(18-31(26)17-22-10-5-11-23(28)13-22)30-16-21-9-6-12-25(14-21)33-19-20-7-3-2-4-8-20/h2-14,24,26,30H,15-19H2,1H3,(H,29,32)/t24-,26-/m0/s1
InChIKeyYTIWGULFWUVCJY-AHWVRZQESA-N
XLogP4.40
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45235483
(2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45223733
(2S,4S)-1-benzyl-N-ethyl-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45249488
(2S,4R)-1-(2,2-diphenylethyl)-4-[(3-methoxyphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45252587
(2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 126465083
(2S,4S)-4-[(3-chlorophenyl)methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
CID 45233557
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45237170
(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45236179
(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45226337
(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45179273
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(3,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 45210239
(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 30726070

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(3-phenylmethoxyphenyl)methylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(3-phenylmethoxyphenyl)methylamino]pyrrolidine-2-carboxamide (CID 45245718) is (2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(3-phenylmethoxyphenyl)methylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(3-phenylmethoxyphenyl)methylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(3-phenylmethoxyphenyl)methylamino]pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](NCc2cccc(OCc3ccccc3)c2)CN1Cc1cccc(Cl)c1.
What is the InChIKey of (2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(3-phenylmethoxyphenyl)methylamino]pyrrolidine-2-carboxamide?
The InChIKey is YTIWGULFWUVCJY-AHWVRZQESA-N. The full InChI is InChI=1S/C27H30ClN3O2/c1-29-27(32)26-15-24(18-31(26)17-22-10-5-11-23(28)13-22)30-16-21-9-6-12-25(14-21)33-19-20-7-3-2-4-8-20/h2-14,24,26,30H,15-19H2,1H3,(H,29,32)/t24-,26-/m0/s1.
What are the key properties of (2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(3-phenylmethoxyphenyl)methylamino]pyrrolidine-2-carboxamide?
(2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(3-phenylmethoxyphenyl)methylamino]pyrrolidine-2-carboxamide has a molecular weight of 464.01 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(3-phenylmethoxyphenyl)methylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45245718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).