(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-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

C65H87F6N7O4 — CID 91164025

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;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
SMILESCc1cccc([C@H]2CN(C(CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(CCCc3ccc(C(F)(F)F)cn3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(CCCc3nccc(C(F)(F)F)n3)CC2)c1
InChIInChI=1S/C33H44F3N3O2.C32H43F3N4O2/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;1-22-5-2-9-25(17-22)27-21-39(28(31(40)41)18-24-7-3-8-24)20-26(27)19-38-15-12-23(13-16-38)6-4-10-30-36-14-11-29(37-30)32(33,34)35/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);2,5,9,11,14,17,23-24,26-28H,3-4,6-8,10,12-13,15-16,18-21H2,1H3,(H,40,41)/t27-,30+,31?;26-,27+,28+/m00/s1
InChIKeyXYHJNCVVJICGPJ-DANLNFHJSA-N
MW1144.44 g/mol
LogP13.00
Rot. Bonds22

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-[4-(trifluoromethyl)pyrimidin-2-yl]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;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 91164025) has the molecular formula C65H87F6N7O4 and a molecular weight of 1144.44 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;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]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;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
PubChem CID91164025
Molecular FormulaC65H87F6N7O4
Molecular Weight1144.44 g/mol
Exact Mass1143.67
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;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
SMILESCc1cccc([C@H]2CN(C(CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(CCCc3ccc(C(F)(F)F)cn3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(CCCc3nccc(C(F)(F)F)n3)CC2)c1
InChIInChI=1S/C33H44F3N3O2.C32H43F3N4O2/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;1-22-5-2-9-25(17-22)27-21-39(28(31(40)41)18-24-7-3-8-24)20-26(27)19-38-15-12-23(13-16-38)6-4-10-30-36-14-11-29(37-30)32(33,34)35/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);2,5,9,11,14,17,23-24,26-28H,3-4,6-8,10,12-13,15-16,18-21H2,1H3,(H,40,41)/t27-,30+,31?;26-,27+,28+/m00/s1
InChIKeyXYHJNCVVJICGPJ-DANLNFHJSA-N
XLogP13.00
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001144.44
LogP ≤ 513.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

(R)-3-Cyclobutyl-2-{(3S,4S)-3-(3-fluoro-phenyl)-4-[4-(6-phenyl-imidazo[1,2-a]pyridin-3-yl)-piperidin-1-ylmethyl]-pyrrolidin-1-yl}-propionic acid
CID 20664149
(R)-3-Cyclobutyl-2-{(3S,4S)-3-(3-fluoro-phenyl)-4-[4-(6-trifluoromethyl-imidazo[1,2-a]pyridin-3-yl)-piperidin-1-ylmethyl]-pyrrolidin-1-yl}-propionic acid
CID 44401760
(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
(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
(2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-(6-phenylimidazo[1,2-a]pyridin-3-yl)-1-piperidyl]methyl]pyrrolidin-1-yl]propanoic acid
CID 5276945
(2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-1-piperidyl]methyl]pyrrolidin-1-yl]propanoic acid
CID 5276950
(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 20672379
3-(3-{2-Morpholin-4-yl-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-4-yl}-phenyl)-propionic acid
CID 57761903
(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid
CID 59924606
(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
CID 59959054
(2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 59959154
(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 59963367

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;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]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;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (CID 91164025) 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;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]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;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]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;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is Cc1cccc([C@H]2CN(C(CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(CCCc3ccc(C(F)(F)F)cn3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(CCCc3nccc(C(F)(F)F)n3)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;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is XYHJNCVVJICGPJ-DANLNFHJSA-N. The full InChI is InChI=1S/C33H44F3N3O2.C32H43F3N4O2/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;1-22-5-2-9-25(17-22)27-21-39(28(31(40)41)18-24-7-3-8-24)20-26(27)19-38-15-12-23(13-16-38)6-4-10-30-36-14-11-29(37-30)32(33,34)35/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);2,5,9,11,14,17,23-24,26-28H,3-4,6-8,10,12-13,15-16,18-21H2,1H3,(H,40,41)/t27-,30+,31?;26-,27+,28+/m00/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-[4-(trifluoromethyl)pyrimidin-2-yl]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;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 1144.44 g/mol, XLogP of 13.00, 22 rotatable bonds, 2 hydrogen bond donors, and 9 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;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 91164025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).