1-[2-[1-[(3R,4R)-1-tert-butyl-4-(4-ethoxyphenyl)-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C35H45F4N3O4 — CID 126749262

IUPAC1-[2-[1-[(3R,4R)-1-tert-butyl-4-(4-ethoxyphenyl)-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc([C@@H]2CN(C(C)(C)C)C[C@@]2(F)C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)cc1
InChIInChI=1S/C35H45F4N3O4/c1-5-46-27-9-6-24(7-10-27)29-21-42(33(2,3)4)22-34(29,36)32(45)41-18-12-23(13-19-41)28-11-8-26(35(37,38)39)20-30(28)40-16-14-25(15-17-40)31(43)44/h6-11,20,23,25,29H,5,12-19,21-22H2,1-4H3,(H,43,44)/t29-,34-/m0/s1
InChIKeyUOXOEYFUGBCARI-DODOAAEWSA-N
MW647.75 g/mol
LogP6.72
Rot. Bonds7

About 1-[2-[1-[(3R,4R)-1-tert-butyl-4-(4-ethoxyphenyl)-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2-[1-[(3R,4R)-1-tert-butyl-4-(4-ethoxyphenyl)-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 126749262) has the molecular formula C35H45F4N3O4 and a molecular weight of 647.75 g/mol. Its IUPAC name is 1-[2-[1-[(3R,4R)-1-tert-butyl-4-(4-ethoxyphenyl)-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[1-[(3R,4R)-1-tert-butyl-4-(4-ethoxyphenyl)-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
PubChem CID126749262
Molecular FormulaC35H45F4N3O4
Molecular Weight647.75 g/mol
Exact Mass647.33
IUPAC Name1-[2-[1-[(3R,4R)-1-tert-butyl-4-(4-ethoxyphenyl)-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc([C@@H]2CN(C(C)(C)C)C[C@@]2(F)C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)cc1
InChIInChI=1S/C35H45F4N3O4/c1-5-46-27-9-6-24(7-10-27)29-21-42(33(2,3)4)22-34(29,36)32(45)41-18-12-23(13-19-41)28-11-8-26(35(37,38)39)20-30(28)40-16-14-25(15-17-40)31(43)44/h6-11,20,23,25,29H,5,12-19,21-22H2,1-4H3,(H,43,44)/t29-,34-/m0/s1
InChIKeyUOXOEYFUGBCARI-DODOAAEWSA-N
XLogP6.72
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.75
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[1-[(3R,4R)-1-tert-butyl-4-(4-ethoxyphenyl)-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118550895
1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130187034
1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-methylphenyl]piperidine-4-carboxylic acid
CID 126749496
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)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride
CID 126736908
[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidin-3-yl]-[4-[2-prop-2-ynoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 130187157
(3R,4S)-1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 118550958
1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]azetidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195478
bis(1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-one);(3R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;bis([(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidin-3-yl]-[4-[2-(4-hydroxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone);[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidin-3-yl]-[4-[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;tert-butyl 4-[2-(4-oxopiperidin-1-yl)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate;1-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]piperidin-4-one
CID 158934228
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-[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)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195772

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(3R,4R)-1-tert-butyl-4-(4-ethoxyphenyl)-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[1-[(3R,4R)-1-tert-butyl-4-(4-ethoxyphenyl)-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 126749262) is 1-[2-[1-[(3R,4R)-1-tert-butyl-4-(4-ethoxyphenyl)-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[1-[(3R,4R)-1-tert-butyl-4-(4-ethoxyphenyl)-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[1-[(3R,4R)-1-tert-butyl-4-(4-ethoxyphenyl)-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is CCOc1ccc([C@@H]2CN(C(C)(C)C)C[C@@]2(F)C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)cc1.
What is the InChIKey of 1-[2-[1-[(3R,4R)-1-tert-butyl-4-(4-ethoxyphenyl)-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The InChIKey is UOXOEYFUGBCARI-DODOAAEWSA-N. The full InChI is InChI=1S/C35H45F4N3O4/c1-5-46-27-9-6-24(7-10-27)29-21-42(33(2,3)4)22-34(29,36)32(45)41-18-12-23(13-19-41)28-11-8-26(35(37,38)39)20-30(28)40-16-14-25(15-17-40)31(43)44/h6-11,20,23,25,29H,5,12-19,21-22H2,1-4H3,(H,43,44)/t29-,34-/m0/s1.
What are the key properties of 1-[2-[1-[(3R,4R)-1-tert-butyl-4-(4-ethoxyphenyl)-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
1-[2-[1-[(3R,4R)-1-tert-butyl-4-(4-ethoxyphenyl)-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 647.75 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(3R,4R)-1-tert-butyl-4-(4-ethoxyphenyl)-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 126749262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).