[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone

C18H24F3N5O — CID 97277360

IUPAC[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCCCCn1ccnc1[C@H]1CCCN(C(=O)c2cc(C(F)(F)F)nn2C)C1
InChIInChI=1S/C18H24F3N5O/c1-3-4-8-25-10-7-22-16(25)13-6-5-9-26(12-13)17(27)14-11-15(18(19,20)21)23-24(14)2/h7,10-11,13H,3-6,8-9,12H2,1-2H3/t13-/m0/s1
InChIKeyLYEXBKMCVQSWIK-ZDUSSCGKSA-N
MW383.42 g/mol
LogP3.46
Rot. Bonds5

About [(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone

[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone (PubChem CID 97277360) has the molecular formula C18H24F3N5O and a molecular weight of 383.42 g/mol. Its IUPAC name is [(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
PubChem CID97277360
Molecular FormulaC18H24F3N5O
Molecular Weight383.42 g/mol
Exact Mass383.19
IUPAC Name[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCCCCn1ccnc1[C@H]1CCCN(C(=O)c2cc(C(F)(F)F)nn2C)C1
InChIInChI=1S/C18H24F3N5O/c1-3-4-8-25-10-7-22-16(25)13-6-5-9-26(12-13)17(27)14-11-15(18(19,20)21)23-24(14)2/h7,10-11,13H,3-6,8-9,12H2,1-2H3/t13-/m0/s1
InChIKeyLYEXBKMCVQSWIK-ZDUSSCGKSA-N
XLogP3.46
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The IUPAC name of [(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone (CID 97277360) is [(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone.
What is the SMILES notation for [(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The canonical SMILES for [(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone is CCCCn1ccnc1[C@H]1CCCN(C(=O)c2cc(C(F)(F)F)nn2C)C1.
What is the InChIKey of [(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The InChIKey is LYEXBKMCVQSWIK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24F3N5O/c1-3-4-8-25-10-7-22-16(25)13-6-5-9-26(12-13)17(27)14-11-15(18(19,20)21)23-24(14)2/h7,10-11,13H,3-6,8-9,12H2,1-2H3/t13-/m0/s1.
What are the key properties of [(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone has a molecular weight of 383.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 97277360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).