8-[4-(3-chloro-4-fluorophenyl)-1-methyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C28H30ClF4N7O2 — CID 142990639

IUPAC8-[4-(3-chloro-4-fluorophenyl)-1-methyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN1C(N2CCN(c3ncccc3C(F)(F)F)CC2)=CC(c2ccc(F)c(Cl)c2)=NC1N1CCC2(CC1)CNC(=O)O2
InChIInChI=1S/C28H30ClF4N7O2/c1-37-23(38-11-13-39(14-12-38)24-19(28(31,32)33)3-2-8-34-24)16-22(18-4-5-21(30)20(29)15-18)36-25(37)40-9-6-27(7-10-40)17-35-26(41)42-27/h2-5,8,15-16,25H,6-7,9-14,17H2,1H3,(H,35,41)
InChIKeyKCVCLXGPVQHIDB-UHFFFAOYSA-N
MW608.04 g/mol
LogP4.15
Rot. Bonds4

About 8-[4-(3-chloro-4-fluorophenyl)-1-methyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[4-(3-chloro-4-fluorophenyl)-1-methyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 142990639) has the molecular formula C28H30ClF4N7O2 and a molecular weight of 608.04 g/mol. Its IUPAC name is 8-[4-(3-chloro-4-fluorophenyl)-1-methyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[4-(3-chloro-4-fluorophenyl)-1-methyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID142990639
Molecular FormulaC28H30ClF4N7O2
Molecular Weight608.04 g/mol
Exact Mass607.21
IUPAC Name8-[4-(3-chloro-4-fluorophenyl)-1-methyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN1C(N2CCN(c3ncccc3C(F)(F)F)CC2)=CC(c2ccc(F)c(Cl)c2)=NC1N1CCC2(CC1)CNC(=O)O2
InChIInChI=1S/C28H30ClF4N7O2/c1-37-23(38-11-13-39(14-12-38)24-19(28(31,32)33)3-2-8-34-24)16-22(18-4-5-21(30)20(29)15-18)36-25(37)40-9-6-27(7-10-40)17-35-26(41)42-27/h2-5,8,15-16,25H,6-7,9-14,17H2,1H3,(H,35,41)
InChIKeyKCVCLXGPVQHIDB-UHFFFAOYSA-N
XLogP4.15
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.04
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[4-(3-chloro-4-fluorophenyl)-1-methyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(3-chloro-4-fluorophenyl)-1-methyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[4-(3-chloro-4-fluorophenyl)-1-methyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 142990639) is 8-[4-(3-chloro-4-fluorophenyl)-1-methyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[4-(3-chloro-4-fluorophenyl)-1-methyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[4-(3-chloro-4-fluorophenyl)-1-methyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CN1C(N2CCN(c3ncccc3C(F)(F)F)CC2)=CC(c2ccc(F)c(Cl)c2)=NC1N1CCC2(CC1)CNC(=O)O2.
What is the InChIKey of 8-[4-(3-chloro-4-fluorophenyl)-1-methyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is KCVCLXGPVQHIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF4N7O2/c1-37-23(38-11-13-39(14-12-38)24-19(28(31,32)33)3-2-8-34-24)16-22(18-4-5-21(30)20(29)15-18)36-25(37)40-9-6-27(7-10-40)17-35-26(41)42-27/h2-5,8,15-16,25H,6-7,9-14,17H2,1H3,(H,35,41).
What are the key properties of 8-[4-(3-chloro-4-fluorophenyl)-1-methyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[4-(3-chloro-4-fluorophenyl)-1-methyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 608.04 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(3-chloro-4-fluorophenyl)-1-methyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 142990639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).