(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

C32H43F3N4O2 — CID 59924606

IUPAC(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
SMILESCN(CCC1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2ccccc2)CC1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C32H43F3N4O2/c1-37(30-11-10-27(19-36-30)32(33,34)35)15-12-23-13-16-38(17-14-23)20-26-21-39(22-28(26)25-8-3-2-4-9-25)29(31(40)41)18-24-6-5-7-24/h2-4,8-11,19,23-24,26,28-29H,5-7,12-18,20-22H2,1H3,(H,40,41)/t26-,28+,29+/m0/s1
InChIKeyDQKZDXQYOGOOBT-WIIGKZCBSA-N
MW572.72 g/mol
LogP6.00
Rot. Bonds11

About (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

(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 (PubChem CID 59924606) has the molecular formula C32H43F3N4O2 and a molecular weight of 572.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59924606
Molecular FormulaC32H43F3N4O2
Molecular Weight572.72 g/mol
Exact Mass572.33
IUPAC Name(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
SMILESCN(CCC1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2ccccc2)CC1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C32H43F3N4O2/c1-37(30-11-10-27(19-36-30)32(33,34)35)15-12-23-13-16-38(17-14-23)20-26-21-39(22-28(26)25-8-3-2-4-9-25)29(31(40)41)18-24-6-5-7-24/h2-4,8-11,19,23-24,26,28-29H,5-7,12-18,20-22H2,1H3,(H,40,41)/t26-,28+,29+/m0/s1
InChIKeyDQKZDXQYOGOOBT-WIIGKZCBSA-N
XLogP6.00
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.72
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

Phenylpropanoic acid derivative, 36
CID 44263420
(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
CID 20664161
(R)-3-Cyclobutyl-2-((3S,4S)-3-(3-fluoro-phenyl)-4-{4-[(5-fluoro-pyrimidin-2-yl)-propyl-amino]-piperidin-1-ylmethyl}-pyrrolidin-1-yl)-propionic acid
CID 44357079
(R)-3-Cyclobutyl-2-[(3S,4S)-3-[4-(7-ethyl-imidazo[1,2-a]pyridin-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-propionic acid
CID 44401488
Phenylpropanoic acid derivative, 32
CID 44263418
Phenylpropanoic acid derivative, 59
CID 44263424
(R)-3-Cyclobutyl-2-[(3S,4S)-3-[4-(6-fluoro-imidazo[1,2-a]pyridin-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-propionic acid
CID 10369469
(R)-3-Cyclobutyl-2-((3S,4S)-3-(3-fluoro-phenyl)-4-{4-[propyl-(5-trifluoromethyl-pyrimidin-2-yl)-amino]-piperidin-1-ylmethyl}-pyrrolidin-1-yl)-propionic acid
CID 44357078
(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
cyclobutyl-[(3S,4S)-3-phenyl-4-[[4-[propyl(2-pyridyl)amino]-1-piperidyl]methyl]pyrrolidin-1-yl]methanone
CID 505867
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(CCC1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2ccccc2)CC1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of (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?
The InChIKey is DQKZDXQYOGOOBT-WIIGKZCBSA-N. The full InChI is InChI=1S/C32H43F3N4O2/c1-37(30-11-10-27(19-36-30)32(33,34)35)15-12-23-13-16-38(17-14-23)20-26-21-39(22-28(26)25-8-3-2-4-9-25)29(31(40)41)18-24-6-5-7-24/h2-4,8-11,19,23-24,26,28-29H,5-7,12-18,20-22H2,1H3,(H,40,41)/t26-,28+,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 572.72 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59924606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).