1-[2-[(3S,4R)-1-[(3R,4R)-4-(4-cyanophenyl)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C36H42F4N4O3 — CID 130187144

IUPAC1-[2-[(3S,4R)-1-[(3R,4R)-4-(4-cyanophenyl)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCC[C@H]1CN(C(=O)[C@]2(F)CN(C3CCCC3)C[C@H]2c2ccc(C#N)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C36H42F4N4O3/c1-2-24-19-43(20-30(24)29-12-11-27(36(38,39)40)17-32(29)42-15-13-26(14-16-42)33(45)46)34(47)35(37)22-44(28-5-3-4-6-28)21-31(35)25-9-7-23(18-41)8-10-25/h7-12,17,24,26,28,30-31H,2-6,13-16,19-22H2,1H3,(H,45,46)/t24-,30-,31-,35-/m0/s1
InChIKeyWPXHFEYWUZXPLL-HGHUVQMKSA-N
MW654.75 g/mol
LogP6.58
Rot. Bonds7

About 1-[2-[(3S,4R)-1-[(3R,4R)-4-(4-cyanophenyl)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2-[(3S,4R)-1-[(3R,4R)-4-(4-cyanophenyl)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 130187144) has the molecular formula C36H42F4N4O3 and a molecular weight of 654.75 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-1-[(3R,4R)-4-(4-cyanophenyl)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3S,4R)-1-[(3R,4R)-4-(4-cyanophenyl)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
PubChem CID130187144
Molecular FormulaC36H42F4N4O3
Molecular Weight654.75 g/mol
Exact Mass654.32
IUPAC Name1-[2-[(3S,4R)-1-[(3R,4R)-4-(4-cyanophenyl)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCC[C@H]1CN(C(=O)[C@]2(F)CN(C3CCCC3)C[C@H]2c2ccc(C#N)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C36H42F4N4O3/c1-2-24-19-43(20-30(24)29-12-11-27(36(38,39)40)17-32(29)42-15-13-26(14-16-42)33(45)46)34(47)35(37)22-44(28-5-3-4-6-28)21-31(35)25-9-7-23(18-41)8-10-25/h7-12,17,24,26,28,30-31H,2-6,13-16,19-22H2,1H3,(H,45,46)/t24-,30-,31-,35-/m0/s1
InChIKeyWPXHFEYWUZXPLL-HGHUVQMKSA-N
XLogP6.58
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.75
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(3S,4R)-1-[(3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130186937
1-[2-[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130186935
1-[2-[1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4,4-dimethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 126736886
1-[2-[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-fluorophenyl]piperidine-4-carboxylic acid
CID 130195455
1-[2-[[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 175042324
1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130186936
(2S,6R)-4-[(3R,4R)-1-cyclobutyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid
CID 126749178
1-[2-[(3S,4R)-1-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195578
1-[2-[(3S,4R)-1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride
CID 129314830
1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195824
1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-oxocyclohexyl)pyrrolidine-3-carbonyl]-4-(2-methoxyphenyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride
CID 126736882
methyl 1-[2-[(3S,4R)-1-[(3R,4R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130195461

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-1-[(3R,4R)-4-(4-cyanophenyl)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(3S,4R)-1-[(3R,4R)-4-(4-cyanophenyl)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 130187144) is 1-[2-[(3S,4R)-1-[(3R,4R)-4-(4-cyanophenyl)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(3S,4R)-1-[(3R,4R)-4-(4-cyanophenyl)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(3S,4R)-1-[(3R,4R)-4-(4-cyanophenyl)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is CC[C@H]1CN(C(=O)[C@]2(F)CN(C3CCCC3)C[C@H]2c2ccc(C#N)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-[(3S,4R)-1-[(3R,4R)-4-(4-cyanophenyl)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The InChIKey is WPXHFEYWUZXPLL-HGHUVQMKSA-N. The full InChI is InChI=1S/C36H42F4N4O3/c1-2-24-19-43(20-30(24)29-12-11-27(36(38,39)40)17-32(29)42-15-13-26(14-16-42)33(45)46)34(47)35(37)22-44(28-5-3-4-6-28)21-31(35)25-9-7-23(18-41)8-10-25/h7-12,17,24,26,28,30-31H,2-6,13-16,19-22H2,1H3,(H,45,46)/t24-,30-,31-,35-/m0/s1.
What are the key properties of 1-[2-[(3S,4R)-1-[(3R,4R)-4-(4-cyanophenyl)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
1-[2-[(3S,4R)-1-[(3R,4R)-4-(4-cyanophenyl)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 654.75 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4R)-1-[(3R,4R)-4-(4-cyanophenyl)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 130187144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).