3-phenyl-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one

C29H25F3N6O2 — CID 118214995

IUPAC3-phenyl-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)cc2)n1)N1CCC2(CC1)NCN(c1ccccc1)C2=O
InChIInChI=1S/C29H25F3N6O2/c30-29(31,32)21-6-8-23(9-7-21)38-25(20-10-14-33-15-11-20)18-24(35-38)26(39)36-16-12-28(13-17-36)27(40)37(19-34-28)22-4-2-1-3-5-22/h1-11,14-15,18,34H,12-13,16-17,19H2
InChIKeyIKLGOWYSFUXSEE-UHFFFAOYSA-N
MW546.55 g/mol
LogP4.52
Rot. Bonds4

About 3-phenyl-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one

3-phenyl-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 118214995) has the molecular formula C29H25F3N6O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is 3-phenyl-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-phenyl-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID118214995
Molecular FormulaC29H25F3N6O2
Molecular Weight546.55 g/mol
Exact Mass546.20
IUPAC Name3-phenyl-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)cc2)n1)N1CCC2(CC1)NCN(c1ccccc1)C2=O
InChIInChI=1S/C29H25F3N6O2/c30-29(31,32)21-6-8-23(9-7-21)38-25(20-10-14-33-15-11-20)18-24(35-38)26(39)36-16-12-28(13-17-36)27(40)37(19-34-28)22-4-2-1-3-5-22/h1-11,14-15,18,34H,12-13,16-17,19H2
InChIKeyIKLGOWYSFUXSEE-UHFFFAOYSA-N
XLogP4.52
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-phenyl-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 118214995) is 3-phenyl-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-phenyl-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-phenyl-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one is O=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)cc2)n1)N1CCC2(CC1)NCN(c1ccccc1)C2=O.
What is the InChIKey of 3-phenyl-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is IKLGOWYSFUXSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O2/c30-29(31,32)21-6-8-23(9-7-21)38-25(20-10-14-33-15-11-20)18-24(35-38)26(39)36-16-12-28(13-17-36)27(40)37(19-34-28)22-4-2-1-3-5-22/h1-11,14-15,18,34H,12-13,16-17,19H2.
What are the key properties of 3-phenyl-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one?
3-phenyl-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 546.55 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 118214995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).