[1-(4-fluorophenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone

C28H30F4N4O — CID 76524758

IUPAC[1-(4-fluorophenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
SMILESO=C(c1cnn(-c2ccc(F)cc2)c1C1CCN(CCC(F)(F)F)CC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C28H30F4N4O/c29-23-6-8-24(9-7-23)36-26(21-10-14-34(15-11-21)17-13-28(30,31)32)25(18-33-36)27(37)35-16-12-22(19-35)20-4-2-1-3-5-20/h1-9,18,21-22H,10-17,19H2
InChIKeyNGMXLWZMGQDUFZ-UHFFFAOYSA-N
MW514.57 g/mol
LogP5.77
Rot. Bonds6

About [1-(4-fluorophenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone

[1-(4-fluorophenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone (PubChem CID 76524758) has the molecular formula C28H30F4N4O and a molecular weight of 514.57 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
PubChem CID76524758
Molecular FormulaC28H30F4N4O
Molecular Weight514.57 g/mol
Exact Mass514.24
IUPAC Name[1-(4-fluorophenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
SMILESO=C(c1cnn(-c2ccc(F)cc2)c1C1CCN(CCC(F)(F)F)CC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C28H30F4N4O/c29-23-6-8-24(9-7-23)36-26(21-10-14-34(15-11-21)17-13-28(30,31)32)25(18-33-36)27(37)35-16-12-22(19-35)20-4-2-1-3-5-20/h1-9,18,21-22H,10-17,19H2
InChIKeyNGMXLWZMGQDUFZ-UHFFFAOYSA-N
XLogP5.77
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 67989448
[1-(4-fluorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 67976069
[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]sulfamic acid
CID 57406999
[1-(4-chlorophenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 57406810
[1-(4-fluorophenyl)-5-[1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 67976093
tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280412
1-[4-[1-(4-chlorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 67976949
tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 67975670
[4-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]methanone
CID 67989425
[1-(5-fluoropyrimidin-2-yl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 57405578
[1-(5-fluoropyrimidin-2-yl)-5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 57405406
[1-(4-chlorophenyl)-5-(4-piperidin-1-ylcyclohexyl)pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 67974618

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The IUPAC name of [1-(4-fluorophenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone (CID 76524758) is [1-(4-fluorophenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The canonical SMILES for [1-(4-fluorophenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone is O=C(c1cnn(-c2ccc(F)cc2)c1C1CCN(CCC(F)(F)F)CC1)N1CCC(c2ccccc2)C1.
What is the InChIKey of [1-(4-fluorophenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The InChIKey is NGMXLWZMGQDUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N4O/c29-23-6-8-24(9-7-23)36-26(21-10-14-34(15-11-21)17-13-28(30,31)32)25(18-33-36)27(37)35-16-12-22(19-35)20-4-2-1-3-5-20/h1-9,18,21-22H,10-17,19H2.
What are the key properties of [1-(4-fluorophenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone?
[1-(4-fluorophenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone has a molecular weight of 514.57 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 76524758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).