2-benzyl-4-butyl-8-[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]-1,4,8-triazaspiro[4.5]decan-3-one

C24H27ClF3N5O2 — CID 87293332

IUPAC2-benzyl-4-butyl-8-[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCCCCN1C(=O)C(Cc2ccccc2)NC12CCN(C(=O)c1cnc(Cl)nc1C(F)(F)F)CC2
InChIInChI=1S/C24H27ClF3N5O2/c1-2-3-11-33-21(35)18(14-16-7-5-4-6-8-16)31-23(33)9-12-32(13-10-23)20(34)17-15-29-22(25)30-19(17)24(26,27)28/h4-8,15,18,31H,2-3,9-14H2,1H3
InChIKeyKPXUDCSXRCPVSM-UHFFFAOYSA-N
MW509.96 g/mol
LogP3.92
Rot. Bonds6

About 2-benzyl-4-butyl-8-[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]-1,4,8-triazaspiro[4.5]decan-3-one

2-benzyl-4-butyl-8-[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 87293332) has the molecular formula C24H27ClF3N5O2 and a molecular weight of 509.96 g/mol. Its IUPAC name is 2-benzyl-4-butyl-8-[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-benzyl-4-butyl-8-[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID87293332
Molecular FormulaC24H27ClF3N5O2
Molecular Weight509.96 g/mol
Exact Mass509.18
IUPAC Name2-benzyl-4-butyl-8-[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCCCCN1C(=O)C(Cc2ccccc2)NC12CCN(C(=O)c1cnc(Cl)nc1C(F)(F)F)CC2
InChIInChI=1S/C24H27ClF3N5O2/c1-2-3-11-33-21(35)18(14-16-7-5-4-6-8-16)31-23(33)9-12-32(13-10-23)20(34)17-15-29-22(25)30-19(17)24(26,27)28/h4-8,15,18,31H,2-3,9-14H2,1H3
InChIKeyKPXUDCSXRCPVSM-UHFFFAOYSA-N
XLogP3.92
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.96
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-butyl-8-[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 2-benzyl-4-butyl-8-[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]-1,4,8-triazaspiro[4.5]decan-3-one (CID 87293332) is 2-benzyl-4-butyl-8-[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-benzyl-4-butyl-8-[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-benzyl-4-butyl-8-[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]-1,4,8-triazaspiro[4.5]decan-3-one is CCCCN1C(=O)C(Cc2ccccc2)NC12CCN(C(=O)c1cnc(Cl)nc1C(F)(F)F)CC2.
What is the InChIKey of 2-benzyl-4-butyl-8-[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is KPXUDCSXRCPVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3N5O2/c1-2-3-11-33-21(35)18(14-16-7-5-4-6-8-16)31-23(33)9-12-32(13-10-23)20(34)17-15-29-22(25)30-19(17)24(26,27)28/h4-8,15,18,31H,2-3,9-14H2,1H3.
What are the key properties of 2-benzyl-4-butyl-8-[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]-1,4,8-triazaspiro[4.5]decan-3-one?
2-benzyl-4-butyl-8-[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 509.96 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-butyl-8-[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 87293332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).