(2S,4R)-N-ethyl-4-[(4-fluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide

C25H28FN3O — CID 45212492

IUPAC(2S,4R)-N-ethyl-4-[(4-fluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(F)cc2)CN1Cc1ccc2ccccc2c1
InChIInChI=1S/C25H28FN3O/c1-2-27-25(30)24-14-23(28-15-18-8-11-22(26)12-9-18)17-29(24)16-19-7-10-20-5-3-4-6-21(20)13-19/h3-13,23-24,28H,2,14-17H2,1H3,(H,27,30)/t23-,24+/m1/s1
InChIKeyVTTAPJFYYROSDO-RPWUZVMVSA-N
MW405.52 g/mol
LogP3.85
Rot. Bonds7

About (2S,4R)-N-ethyl-4-[(4-fluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-N-ethyl-4-[(4-fluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 45212492) has the molecular formula C25H28FN3O and a molecular weight of 405.52 g/mol. Its IUPAC name is (2S,4R)-N-ethyl-4-[(4-fluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-ethyl-4-[(4-fluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID45212492
Molecular FormulaC25H28FN3O
Molecular Weight405.52 g/mol
Exact Mass405.22
IUPAC Name(2S,4R)-N-ethyl-4-[(4-fluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(F)cc2)CN1Cc1ccc2ccccc2c1
InChIInChI=1S/C25H28FN3O/c1-2-27-25(30)24-14-23(28-15-18-8-11-22(26)12-9-18)17-29(24)16-19-7-10-20-5-3-4-6-21(20)13-19/h3-13,23-24,28H,2,14-17H2,1H3,(H,27,30)/t23-,24+/m1/s1
InChIKeyVTTAPJFYYROSDO-RPWUZVMVSA-N
XLogP3.85
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 126464454
(2S,4R)-4-[(2,4-difluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 118758712
(2S,4S)-1-benzyl-N-ethyl-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45249488
(2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45228510
(2S,4R)-N-methyl-1-(naphthalen-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 118755358
(2S,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-ethylpyrrolidine-2-carboxamide
CID 45220890
(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307015
(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45179273
(2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307067
(2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45197212
(2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307082
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(3,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 45210239

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-ethyl-4-[(4-fluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-ethyl-4-[(4-fluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide (CID 45212492) is (2S,4R)-N-ethyl-4-[(4-fluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-ethyl-4-[(4-fluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-ethyl-4-[(4-fluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@@H](NCc2ccc(F)cc2)CN1Cc1ccc2ccccc2c1.
What is the InChIKey of (2S,4R)-N-ethyl-4-[(4-fluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is VTTAPJFYYROSDO-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H28FN3O/c1-2-27-25(30)24-14-23(28-15-18-8-11-22(26)12-9-18)17-29(24)16-19-7-10-20-5-3-4-6-21(20)13-19/h3-13,23-24,28H,2,14-17H2,1H3,(H,27,30)/t23-,24+/m1/s1.
What are the key properties of (2S,4R)-N-ethyl-4-[(4-fluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-N-ethyl-4-[(4-fluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 405.52 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-ethyl-4-[(4-fluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45212492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).