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

C27H30FN3O2 — CID 45222902

IUPAC(2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(3-hydroxyphenyl)methylamino]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccccc1F)[C@@H]1C[C@H](NCc2cccc(O)c2)CN1Cc1ccccc1
InChIInChI=1S/C27H30FN3O2/c28-25-12-5-4-10-22(25)13-14-29-27(33)26-16-23(30-17-21-9-6-11-24(32)15-21)19-31(26)18-20-7-2-1-3-8-20/h1-12,15,23,26,30,32H,13-14,16-19H2,(H,29,33)/t23-,26-/m0/s1
InChIKeyLGHIKXVZWBUHHB-OZXSUGGESA-N
MW447.55 g/mol
LogP3.62
Rot. Bonds9

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

(2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(3-hydroxyphenyl)methylamino]pyrrolidine-2-carboxamide (PubChem CID 45222902) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is (2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(3-hydroxyphenyl)methylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(3-hydroxyphenyl)methylamino]pyrrolidine-2-carboxamide
PubChem CID45222902
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name(2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(3-hydroxyphenyl)methylamino]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccccc1F)[C@@H]1C[C@H](NCc2cccc(O)c2)CN1Cc1ccccc1
InChIInChI=1S/C27H30FN3O2/c28-25-12-5-4-10-22(25)13-14-29-27(33)26-16-23(30-17-21-9-6-11-24(32)15-21)19-31(26)18-20-7-2-1-3-8-20/h1-12,15,23,26,30,32H,13-14,16-19H2,(H,29,33)/t23-,26-/m0/s1
InChIKeyLGHIKXVZWBUHHB-OZXSUGGESA-N
XLogP3.62
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-[(3-chlorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 45220586
(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 45185842
(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 45241902
(2S,4S)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 118755738
(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307015
(2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide
CID 45238243
(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45226337
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(3,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 45210239
(2S,4S)-1-benzyl-N-ethyl-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45249488
(2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307082
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45237170
(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 28908327

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(3-hydroxyphenyl)methylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(3-hydroxyphenyl)methylamino]pyrrolidine-2-carboxamide (CID 45222902) is (2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(3-hydroxyphenyl)methylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(3-hydroxyphenyl)methylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(3-hydroxyphenyl)methylamino]pyrrolidine-2-carboxamide is O=C(NCCc1ccccc1F)[C@@H]1C[C@H](NCc2cccc(O)c2)CN1Cc1ccccc1.
What is the InChIKey of (2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(3-hydroxyphenyl)methylamino]pyrrolidine-2-carboxamide?
The InChIKey is LGHIKXVZWBUHHB-OZXSUGGESA-N. The full InChI is InChI=1S/C27H30FN3O2/c28-25-12-5-4-10-22(25)13-14-29-27(33)26-16-23(30-17-21-9-6-11-24(32)15-21)19-31(26)18-20-7-2-1-3-8-20/h1-12,15,23,26,30,32H,13-14,16-19H2,(H,29,33)/t23-,26-/m0/s1.
What are the key properties of (2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(3-hydroxyphenyl)methylamino]pyrrolidine-2-carboxamide?
(2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(3-hydroxyphenyl)methylamino]pyrrolidine-2-carboxamide has a molecular weight of 447.55 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(3-hydroxyphenyl)methylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45222902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).