[5-cyclopropyl-1-[1-[4-(hydroxymethyl)phenyl]piperidin-4-yl]pyrazol-4-yl]-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

C30H33F3N4O2 — CID 58838442

IUPAC[5-cyclopropyl-1-[1-[4-(hydroxymethyl)phenyl]piperidin-4-yl]pyrazol-4-yl]-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cnn(C2CCN(c3ccc(CO)cc3)CC2)c1C1CC1)N1CCC(c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C30H33F3N4O2/c31-30(32,33)27-4-2-1-3-25(27)22-11-14-36(18-22)29(39)26-17-34-37(28(26)21-7-8-21)24-12-15-35(16-13-24)23-9-5-20(19-38)6-10-23/h1-6,9-10,17,21-22,24,38H,7-8,11-16,18-19H2
InChIKeyBEFGBKYDQWNICH-UHFFFAOYSA-N
MW538.61 g/mol
LogP5.74
Rot. Bonds6

About [5-cyclopropyl-1-[1-[4-(hydroxymethyl)phenyl]piperidin-4-yl]pyrazol-4-yl]-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

[5-cyclopropyl-1-[1-[4-(hydroxymethyl)phenyl]piperidin-4-yl]pyrazol-4-yl]-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 58838442) has the molecular formula C30H33F3N4O2 and a molecular weight of 538.61 g/mol. Its IUPAC name is [5-cyclopropyl-1-[1-[4-(hydroxymethyl)phenyl]piperidin-4-yl]pyrazol-4-yl]-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-cyclopropyl-1-[1-[4-(hydroxymethyl)phenyl]piperidin-4-yl]pyrazol-4-yl]-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID58838442
Molecular FormulaC30H33F3N4O2
Molecular Weight538.61 g/mol
Exact Mass538.26
IUPAC Name[5-cyclopropyl-1-[1-[4-(hydroxymethyl)phenyl]piperidin-4-yl]pyrazol-4-yl]-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cnn(C2CCN(c3ccc(CO)cc3)CC2)c1C1CC1)N1CCC(c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C30H33F3N4O2/c31-30(32,33)27-4-2-1-3-25(27)22-11-14-36(18-22)29(39)26-17-34-37(28(26)21-7-8-21)24-12-15-35(16-13-24)23-9-5-20(19-38)6-10-23/h1-6,9-10,17,21-22,24,38H,7-8,11-16,18-19H2
InChIKeyBEFGBKYDQWNICH-UHFFFAOYSA-N
XLogP5.74
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-1-[1-[4-(hydroxymethyl)phenyl]piperidin-4-yl]pyrazol-4-yl]-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [5-cyclopropyl-1-[1-[4-(hydroxymethyl)phenyl]piperidin-4-yl]pyrazol-4-yl]-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (CID 58838442) is [5-cyclopropyl-1-[1-[4-(hydroxymethyl)phenyl]piperidin-4-yl]pyrazol-4-yl]-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-cyclopropyl-1-[1-[4-(hydroxymethyl)phenyl]piperidin-4-yl]pyrazol-4-yl]-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-cyclopropyl-1-[1-[4-(hydroxymethyl)phenyl]piperidin-4-yl]pyrazol-4-yl]-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is O=C(c1cnn(C2CCN(c3ccc(CO)cc3)CC2)c1C1CC1)N1CCC(c2ccccc2C(F)(F)F)C1.
What is the InChIKey of [5-cyclopropyl-1-[1-[4-(hydroxymethyl)phenyl]piperidin-4-yl]pyrazol-4-yl]-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is BEFGBKYDQWNICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O2/c31-30(32,33)27-4-2-1-3-25(27)22-11-14-36(18-22)29(39)26-17-34-37(28(26)21-7-8-21)24-12-15-35(16-13-24)23-9-5-20(19-38)6-10-23/h1-6,9-10,17,21-22,24,38H,7-8,11-16,18-19H2.
What are the key properties of [5-cyclopropyl-1-[1-[4-(hydroxymethyl)phenyl]piperidin-4-yl]pyrazol-4-yl]-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
[5-cyclopropyl-1-[1-[4-(hydroxymethyl)phenyl]piperidin-4-yl]pyrazol-4-yl]-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 538.61 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-1-[1-[4-(hydroxymethyl)phenyl]piperidin-4-yl]pyrazol-4-yl]-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 58838442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).