(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

C33H44F3N3O2 — CID 59963372

IUPAC(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
SMILESCc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(CCCc3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C33H44F3N3O2/c1-23-5-2-9-26(17-23)30-22-39(31(32(40)41)18-25-7-3-8-25)21-27(30)20-38-15-13-24(14-16-38)6-4-10-29-12-11-28(19-37-29)33(34,35)36/h2,5,9,11-12,17,19,24-25,27,30-31H,3-4,6-8,10,13-16,18,20-22H2,1H3,(H,40,41)/t27-,30+,31+/m0/s1
InChIKeyVZNVSNUTJJBKTI-LXLYTFERSA-N
MW571.73 g/mol
LogP6.80
Rot. Bonds11

About (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 59963372) has the molecular formula C33H44F3N3O2 and a molecular weight of 571.73 g/mol. Its IUPAC name is (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
PubChem CID59963372
Molecular FormulaC33H44F3N3O2
Molecular Weight571.73 g/mol
Exact Mass571.34
IUPAC Name(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
SMILESCc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(CCCc3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C33H44F3N3O2/c1-23-5-2-9-26(17-23)30-22-39(31(32(40)41)18-25-7-3-8-25)21-27(30)20-38-15-13-24(14-16-38)6-4-10-29-12-11-28(19-37-29)33(34,35)36/h2,5,9,11-12,17,19,24-25,27,30-31H,3-4,6-8,10,13-16,18,20-22H2,1H3,(H,40,41)/t27-,30+,31+/m0/s1
InChIKeyVZNVSNUTJJBKTI-LXLYTFERSA-N
XLogP6.80
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid with MolForge

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Related Compounds

(2R)-Cyclohexyl[(3S,4S)-3-({4-[1-ethyl-3-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516305
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(3-pyridyl)amino]-1-piperidyl]methyl]pyrrolidin-1-yl]acetic acid
CID 505879
2-((2S,4R)-1-((R)-4-Methyl-1-(6-(trifluoromethyl)pyridin-3-yl)pentyl)-2-(4-(trifluoromethyl)phenyl)piperidin-4-yl)acetic acid
CID 46216679
(R)-3-Cyclobutyl-2-((3S,4S)-3-(3-fluoro-phenyl)-4-{4-[propyl-(4-trifluoromethyl-pyrimidin-2-yl)-amino]-piperidin-1-ylmethyl}-pyrrolidin-1-yl)-propionic acid
CID 44356952
sodium 2-[(2S,4R)-1-[(1R)-2-cyclobutyl-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 46231526
2-[4-[(4-Methylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 71461771
2-[4-[[(4-Tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetic acid
CID 57393664
(2R)-2-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-piperidyl]methyl]pyrrolidin-1-yl]acetic acid
CID 505889
1-[[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid
CID 59903766
ethyl 2-[[6-(trifluoromethyl)pyridin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70683636
US11407749, Example 3
CID 129019465
(3S*,4R*)-4-(2-methylphenyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid
CID 70783729

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (CID 59963372) is (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(CCCc3ccc(C(F)(F)F)cn3)CC2)c1.
What is the InChIKey of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is VZNVSNUTJJBKTI-LXLYTFERSA-N. The full InChI is InChI=1S/C33H44F3N3O2/c1-23-5-2-9-26(17-23)30-22-39(31(32(40)41)18-25-7-3-8-25)21-27(30)20-38-15-13-24(14-16-38)6-4-10-29-12-11-28(19-37-29)33(34,35)36/h2,5,9,11-12,17,19,24-25,27,30-31H,3-4,6-8,10,13-16,18,20-22H2,1H3,(H,40,41)/t27-,30+,31+/m0/s1.
What are the key properties of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 571.73 g/mol, XLogP of 6.80, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 59963372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).