4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]piperidine-1-carboxamide

C33H38F3N5O3 — CID 15947151

IUPAC4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]piperidine-1-carboxamide
SMILESO=C(N[C@H](CO)Cc1ccccc1)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1
InChIInChI=1S/C33H38F3N5O3/c34-33(35,36)29-9-5-4-8-27(29)24-12-15-40(20-24)31(43)28-19-37-41(30(28)23-10-11-23)26-13-16-39(17-14-26)32(44)38-25(21-42)18-22-6-2-1-3-7-22/h1-9,19,23-26,42H,10-18,20-21H2,(H,38,44)/t24-,25+/m1/s1
InChIKeyGWIOBBIIMOYJSG-RPBOFIJWSA-N
MW609.69 g/mol
LogP5.36
Rot. Bonds8

About 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]piperidine-1-carboxamide

4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]piperidine-1-carboxamide (PubChem CID 15947151) has the molecular formula C33H38F3N5O3 and a molecular weight of 609.69 g/mol. Its IUPAC name is 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]piperidine-1-carboxamide
PubChem CID15947151
Molecular FormulaC33H38F3N5O3
Molecular Weight609.69 g/mol
Exact Mass609.29
IUPAC Name4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]piperidine-1-carboxamide
SMILESO=C(N[C@H](CO)Cc1ccccc1)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1
InChIInChI=1S/C33H38F3N5O3/c34-33(35,36)29-9-5-4-8-27(29)24-12-15-40(20-24)31(43)28-19-37-41(30(28)23-10-11-23)26-13-16-39(17-14-26)32(44)38-25(21-42)18-22-6-2-1-3-7-22/h1-9,19,23-26,42H,10-18,20-21H2,(H,38,44)/t24-,25+/m1/s1
InChIKeyGWIOBBIIMOYJSG-RPBOFIJWSA-N
XLogP5.36
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.69
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]piperidine-1-carboxamide?
The IUPAC name of 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]piperidine-1-carboxamide (CID 15947151) is 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]piperidine-1-carboxamide is O=C(N[C@H](CO)Cc1ccccc1)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1.
What is the InChIKey of 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]piperidine-1-carboxamide?
The InChIKey is GWIOBBIIMOYJSG-RPBOFIJWSA-N. The full InChI is InChI=1S/C33H38F3N5O3/c34-33(35,36)29-9-5-4-8-27(29)24-12-15-40(20-24)31(43)28-19-37-41(30(28)23-10-11-23)26-13-16-39(17-14-26)32(44)38-25(21-42)18-22-6-2-1-3-7-22/h1-9,19,23-26,42H,10-18,20-21H2,(H,38,44)/t24-,25+/m1/s1.
What are the key properties of 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]piperidine-1-carboxamide?
4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]piperidine-1-carboxamide has a molecular weight of 609.69 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 15947151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).