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

C32H36F3N5O3 — CID 15947152

IUPAC4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]piperidine-1-carboxamide
SMILESO=C(N[C@H](CO)c1ccccc1)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1
InChIInChI=1S/C32H36F3N5O3/c33-32(34,35)27-9-5-4-8-25(27)23-12-15-39(19-23)30(42)26-18-36-40(29(26)22-10-11-22)24-13-16-38(17-14-24)31(43)37-28(20-41)21-6-2-1-3-7-21/h1-9,18,22-24,28,41H,10-17,19-20H2,(H,37,43)/t23-,28-/m1/s1
InChIKeyWUJAPNRXRZCNDP-QDPGVEIFSA-N
MW595.67 g/mol
LogP5.49
Rot. Bonds7

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

4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]piperidine-1-carboxamide (PubChem CID 15947152) has the molecular formula C32H36F3N5O3 and a molecular weight of 595.67 g/mol. Its IUPAC name is 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]piperidine-1-carboxamide
PubChem CID15947152
Molecular FormulaC32H36F3N5O3
Molecular Weight595.67 g/mol
Exact Mass595.28
IUPAC Name4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]piperidine-1-carboxamide
SMILESO=C(N[C@H](CO)c1ccccc1)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1
InChIInChI=1S/C32H36F3N5O3/c33-32(34,35)27-9-5-4-8-25(27)23-12-15-39(19-23)30(42)26-18-36-40(29(26)22-10-11-22)24-13-16-38(17-14-24)31(43)37-28(20-41)21-6-2-1-3-7-21/h1-9,18,22-24,28,41H,10-17,19-20H2,(H,37,43)/t23-,28-/m1/s1
InChIKeyWUJAPNRXRZCNDP-QDPGVEIFSA-N
XLogP5.49
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 55.49
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-[(1S)-2-hydroxy-1-phenylethyl]piperidine-1-carboxamide?
The IUPAC name of 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]piperidine-1-carboxamide (CID 15947152) is 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]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-[(1S)-2-hydroxy-1-phenylethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]piperidine-1-carboxamide is O=C(N[C@H](CO)c1ccccc1)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-[(1S)-2-hydroxy-1-phenylethyl]piperidine-1-carboxamide?
The InChIKey is WUJAPNRXRZCNDP-QDPGVEIFSA-N. The full InChI is InChI=1S/C32H36F3N5O3/c33-32(34,35)27-9-5-4-8-25(27)23-12-15-39(19-23)30(42)26-18-36-40(29(26)22-10-11-22)24-13-16-38(17-14-24)31(43)37-28(20-41)21-6-2-1-3-7-21/h1-9,18,22-24,28,41H,10-17,19-20H2,(H,37,43)/t23-,28-/m1/s1.
What are the key properties of 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]piperidine-1-carboxamide?
4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]piperidine-1-carboxamide has a molecular weight of 595.67 g/mol, XLogP of 5.49, 7 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-[(1S)-2-hydroxy-1-phenylethyl]piperidine-1-carboxamide is sourced from PubChem (CID 15947152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).