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

C32H41F4N3O2 — CID 59963300

IUPAC(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccc(C(F)(F)F)cn3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C32H41F4N3O2/c33-27-8-3-7-24(17-27)29-21-39(30(31(40)41)16-23-5-1-6-23)20-25(29)19-38-14-12-22(13-15-38)4-2-9-28-11-10-26(18-37-28)32(34,35)36/h3,7-8,10-11,17-18,22-23,25,29-30H,1-2,4-6,9,12-16,19-21H2,(H,40,41)/t25-,29+,30+/m0/s1
InChIKeyLHPVZROTPVUDHE-AWJLRTIGSA-N
MW575.69 g/mol
LogP6.63
Rot. Bonds11

About (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-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-fluorophenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 59963300) has the molecular formula C32H41F4N3O2 and a molecular weight of 575.69 g/mol. Its IUPAC name is (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-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-fluorophenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
PubChem CID59963300
Molecular FormulaC32H41F4N3O2
Molecular Weight575.69 g/mol
Exact Mass575.31
IUPAC Name(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccc(C(F)(F)F)cn3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C32H41F4N3O2/c33-27-8-3-7-24(17-27)29-21-39(30(31(40)41)16-23-5-1-6-23)20-25(29)19-38-14-12-22(13-15-38)4-2-9-28-11-10-26(18-37-28)32(34,35)36/h3,7-8,10-11,17-18,22-23,25,29-30H,1-2,4-6,9,12-16,19-21H2,(H,40,41)/t25-,29+,30+/m0/s1
InChIKeyLHPVZROTPVUDHE-AWJLRTIGSA-N
XLogP6.63
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.69
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-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
sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 46216678
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-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 46231469
sodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]piperidin-4-yl]acetate
CID 46231522
sodium 2-[(2S,4R)-1-[(1R)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 46231524
sodium 2-[(2S,4R)-1-[(1R)-2-cyclobutyl-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 46231526
sodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]heptyl]piperidin-4-yl]acetate
CID 46231577
2-[4-[(4-Methylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 71461771
trans-(1S,2S)-2-[4-[4-[[cyclobutanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 91800546

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-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-fluorophenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (CID 59963300) is (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccc(C(F)(F)F)cn3)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is LHPVZROTPVUDHE-AWJLRTIGSA-N. The full InChI is InChI=1S/C32H41F4N3O2/c33-27-8-3-7-24(17-27)29-21-39(30(31(40)41)16-23-5-1-6-23)20-25(29)19-38-14-12-22(13-15-38)4-2-9-28-11-10-26(18-37-28)32(34,35)36/h3,7-8,10-11,17-18,22-23,25,29-30H,1-2,4-6,9,12-16,19-21H2,(H,40,41)/t25-,29+,30+/m0/s1.
What are the key properties of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-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-fluorophenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 575.69 g/mol, XLogP of 6.63, 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-fluorophenyl)-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 59963300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).