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

C27H35ClFN3O — CID 118755738

IUPAC(2S,4S)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccccc1F)[C@@H]1C[C@H](NC2CCCCCC2)CN1Cc1cccc(Cl)c1
InChIInChI=1S/C27H35ClFN3O/c28-22-10-7-8-20(16-22)18-32-19-24(31-23-11-3-1-2-4-12-23)17-26(32)27(33)30-15-14-21-9-5-6-13-25(21)29/h5-10,13,16,23-24,26,31H,1-4,11-12,14-15,17-19H2,(H,30,33)/t24-,26-/m0/s1
InChIKeyXPSJMQOHOOOTDX-AHWVRZQESA-N
MW472.05 g/mol
LogP5.09
Rot. Bonds8

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

(2S,4S)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 118755738) has the molecular formula C27H35ClFN3O and a molecular weight of 472.05 g/mol. Its IUPAC name is (2S,4S)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID118755738
Molecular FormulaC27H35ClFN3O
Molecular Weight472.05 g/mol
Exact Mass471.25
IUPAC Name(2S,4S)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccccc1F)[C@@H]1C[C@H](NC2CCCCCC2)CN1Cc1cccc(Cl)c1
InChIInChI=1S/C27H35ClFN3O/c28-22-10-7-8-20(16-22)18-32-19-24(31-23-11-3-1-2-4-12-23)17-26(32)27(33)30-15-14-21-9-5-6-13-25(21)29/h5-10,13,16,23-24,26,31H,1-4,11-12,14-15,17-19H2,(H,30,33)/t24-,26-/m0/s1
InChIKeyXPSJMQOHOOOTDX-AHWVRZQESA-N
XLogP5.09
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.05
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 45185842
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 29154210
(2S,4S)-4-[(3-chlorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 45220586
(2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(3-hydroxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45222902
2-N-[2-(3-chlorophenyl)ethyl]-1-N-[2-(2-fluorophenyl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109137606
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-ethylpyrrolidine-2-carboxamide
CID 118755255
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(3,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 45210239
(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 45241902
N-[2-(2-fluorophenyl)ethyl]cyclohexanecarboxamide
CID 78792132
(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-(2-methylbut-2-enylamino)pyrrolidine-2-carboxamide
CID 91940276
(2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45197212

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide (CID 118755738) is (2S,4S)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide is O=C(NCCc1ccccc1F)[C@@H]1C[C@H](NC2CCCCCC2)CN1Cc1cccc(Cl)c1.
What is the InChIKey of (2S,4S)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is XPSJMQOHOOOTDX-AHWVRZQESA-N. The full InChI is InChI=1S/C27H35ClFN3O/c28-22-10-7-8-20(16-22)18-32-19-24(31-23-11-3-1-2-4-12-23)17-26(32)27(33)30-15-14-21-9-5-6-13-25(21)29/h5-10,13,16,23-24,26,31H,1-4,11-12,14-15,17-19H2,(H,30,33)/t24-,26-/m0/s1.
What are the key properties of (2S,4S)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide?
(2S,4S)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 472.05 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118755738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).