2-cyclohexyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C21H23F4N3O — CID 135864500

IUPAC2-cyclohexyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCCCC2)nc2c1CCN(Cc1cccc(C(F)(F)F)c1F)C2
InChIInChI=1S/C21H23F4N3O/c22-18-14(7-4-8-16(18)21(23,24)25)11-28-10-9-15-17(12-28)26-19(27-20(15)29)13-5-2-1-3-6-13/h4,7-8,13H,1-3,5-6,9-12H2,(H,26,27,29)
InChIKeyYFXITSCTWUZNCL-UHFFFAOYSA-N
MW409.43 g/mol
LogP4.53
Rot. Bonds3

About 2-cyclohexyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-cyclohexyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864500) has the molecular formula C21H23F4N3O and a molecular weight of 409.43 g/mol. Its IUPAC name is 2-cyclohexyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-cyclohexyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864500
Molecular FormulaC21H23F4N3O
Molecular Weight409.43 g/mol
Exact Mass409.18
IUPAC Name2-cyclohexyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCCCC2)nc2c1CCN(Cc1cccc(C(F)(F)F)c1F)C2
InChIInChI=1S/C21H23F4N3O/c22-18-14(7-4-8-16(18)21(23,24)25)11-28-10-9-15-17(12-28)26-19(27-20(15)29)13-5-2-1-3-6-13/h4,7-8,13H,1-3,5-6,9-12H2,(H,26,27,29)
InChIKeyYFXITSCTWUZNCL-UHFFFAOYSA-N
XLogP4.53
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-7-[[2-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864916
2-cyclohexyl-7-[(2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865980
2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918219
2-cyclohexyl-6-[[4-(trifluoromethyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947468
2-cyclohexyl-7-[(3,4-difluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865019
2-cyclohexyl-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867260
7-[(2-chloro-4-fluorophenyl)methyl]-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864217
2-cyclohexyl-7-[(5-methyl-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866680
2-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865920
2-(cyclopropylmethyl)-7-[(2,3-difluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135920416
2-cyclohexyl-6-[(2-methyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947828
6-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917799

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-cyclohexyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864500) is 2-cyclohexyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-cyclohexyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-cyclohexyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(C2CCCCC2)nc2c1CCN(Cc1cccc(C(F)(F)F)c1F)C2.
What is the InChIKey of 2-cyclohexyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is YFXITSCTWUZNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N3O/c22-18-14(7-4-8-16(18)21(23,24)25)11-28-10-9-15-17(12-28)26-19(27-20(15)29)13-5-2-1-3-6-13/h4,7-8,13H,1-3,5-6,9-12H2,(H,26,27,29).
What are the key properties of 2-cyclohexyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-cyclohexyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 409.43 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).