(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

C33H44F3N3O2 — CID 59963321

IUPAC(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3ccc(C(F)(F)F)cn3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C33H44F3N3O2/c34-33(35,36)28-14-15-29(37-20-28)13-7-8-24-16-18-38(19-17-24)21-27-22-39(23-30(27)25-9-3-1-4-10-25)31(32(40)41)26-11-5-2-6-12-26/h1,3-4,9-10,14-15,20,24,26-27,30-31H,2,5-8,11-13,16-19,21-23H2,(H,40,41)/t27-,30+,31+/m0/s1
InChIKeyHTOYHQKNJKPWNM-LXLYTFERSA-N
MW571.73 g/mol
LogP6.88
Rot. Bonds10

About (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 59963321) has the molecular formula C33H44F3N3O2 and a molecular weight of 571.73 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
PubChem CID59963321
Molecular FormulaC33H44F3N3O2
Molecular Weight571.73 g/mol
Exact Mass571.34
IUPAC Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3ccc(C(F)(F)F)cn3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C33H44F3N3O2/c34-33(35,36)28-14-15-29(37-20-28)13-7-8-24-16-18-38(19-17-24)21-27-22-39(23-30(27)25-9-3-1-4-10-25)31(32(40)41)26-11-5-2-6-12-26/h1,3-4,9-10,14-15,20,24,26-27,30-31H,2,5-8,11-13,16-19,21-23H2,(H,40,41)/t27-,30+,31+/m0/s1
InChIKeyHTOYHQKNJKPWNM-LXLYTFERSA-N
XLogP6.88
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

Lcq908
CID 53387035
(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
Phenylpropanoic acid derivative, 44
CID 44263422
Phenylpropanoic acid derivative, 60
CID 44263425
(R)-Cyclohexyl-{(3S,4S)-3-phenyl-4-[4-(propyl-pyridin-2-yl-amino)-piperidin-1-ylmethyl]-pyrrolidin-1-yl}-acetic acid
CID 505878
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 59963321) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3ccc(C(F)(F)F)cn3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is HTOYHQKNJKPWNM-LXLYTFERSA-N. The full InChI is InChI=1S/C33H44F3N3O2/c34-33(35,36)28-14-15-29(37-20-28)13-7-8-24-16-18-38(19-17-24)21-27-22-39(23-30(27)25-9-3-1-4-10-25)31(32(40)41)26-11-5-2-6-12-26/h1,3-4,9-10,14-15,20,24,26-27,30-31H,2,5-8,11-13,16-19,21-23H2,(H,40,41)/t27-,30+,31+/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 571.73 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 59963321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).