2-methyl-6-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]pyridine-3-carbonitrile

C24H25F3N4O2 — CID 66548002

IUPAC2-methyl-6-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]pyridine-3-carbonitrile
SMILESCc1nc(C(=O)N2CCC3(CC2)CN(CC(F)(F)F)CC(c2ccccc2)O3)ccc1C#N
InChIInChI=1S/C24H25F3N4O2/c1-17-19(13-28)7-8-20(29-17)22(32)31-11-9-23(10-12-31)15-30(16-24(25,26)27)14-21(33-23)18-5-3-2-4-6-18/h2-8,21H,9-12,14-16H2,1H3
InChIKeyOVVQWJFVVCNQDN-UHFFFAOYSA-N
MW458.48 g/mol
LogP3.87
Rot. Bonds3

About 2-methyl-6-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]pyridine-3-carbonitrile

2-methyl-6-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]pyridine-3-carbonitrile (PubChem CID 66548002) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is 2-methyl-6-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-6-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]pyridine-3-carbonitrile
PubChem CID66548002
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC Name2-methyl-6-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]pyridine-3-carbonitrile
SMILESCc1nc(C(=O)N2CCC3(CC2)CN(CC(F)(F)F)CC(c2ccccc2)O3)ccc1C#N
InChIInChI=1S/C24H25F3N4O2/c1-17-19(13-28)7-8-20(29-17)22(32)31-11-9-23(10-12-31)15-30(16-24(25,26)27)14-21(33-23)18-5-3-2-4-6-18/h2-8,21H,9-12,14-16H2,1H3
InChIKeyOVVQWJFVVCNQDN-UHFFFAOYSA-N
XLogP3.87
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]pyridine-3-carbonitrile?
The IUPAC name of 2-methyl-6-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]pyridine-3-carbonitrile (CID 66548002) is 2-methyl-6-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-methyl-6-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-methyl-6-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]pyridine-3-carbonitrile is Cc1nc(C(=O)N2CCC3(CC2)CN(CC(F)(F)F)CC(c2ccccc2)O3)ccc1C#N.
What is the InChIKey of 2-methyl-6-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]pyridine-3-carbonitrile?
The InChIKey is OVVQWJFVVCNQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-17-19(13-28)7-8-20(29-17)22(32)31-11-9-23(10-12-31)15-30(16-24(25,26)27)14-21(33-23)18-5-3-2-4-6-18/h2-8,21H,9-12,14-16H2,1H3.
What are the key properties of 2-methyl-6-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]pyridine-3-carbonitrile?
2-methyl-6-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]pyridine-3-carbonitrile has a molecular weight of 458.48 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]pyridine-3-carbonitrile is sourced from PubChem (CID 66548002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).