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

C29H25F3N6O2 — CID 118215057

IUPAC1-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)C(=O)NCN2c1ccccc1
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)34-19-37(28)22-4-2-1-3-5-22/h1-11,14-15,18H,12-13,16-17,19H2,(H,34,40)
InChIKeyBFPYZCPIPBWWIE-UHFFFAOYSA-N
MW546.55 g/mol
LogP4.52
Rot. Bonds4

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

1-phenyl-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 118215057) has the molecular formula C29H25F3N6O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is 1-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 Name1-phenyl-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID118215057
Molecular FormulaC29H25F3N6O2
Molecular Weight546.55 g/mol
Exact Mass546.20
IUPAC Name1-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)C(=O)NCN2c1ccccc1
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)34-19-37(28)22-4-2-1-3-5-22/h1-11,14-15,18H,12-13,16-17,19H2,(H,34,40)
InChIKeyBFPYZCPIPBWWIE-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-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 1-phenyl-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 118215057) is 1-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 1-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 1-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)C(=O)NCN2c1ccccc1.
What is the InChIKey of 1-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 BFPYZCPIPBWWIE-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)34-19-37(28)22-4-2-1-3-5-22/h1-11,14-15,18H,12-13,16-17,19H2,(H,34,40).
What are the key properties of 1-phenyl-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one?
1-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 1-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 118215057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).