1-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidine

C23H25F3N4 — CID 90936097

IUPAC1-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidine
SMILESCC(C)(C)c1ccc(N2C=NC=C3CCN(c4ncccc4C(F)(F)F)CC32)cc1
InChIInChI=1S/C23H25F3N4/c1-22(2,3)17-6-8-18(9-7-17)30-15-27-13-16-10-12-29(14-20(16)30)21-19(23(24,25)26)5-4-11-28-21/h4-9,11,13,15,20H,10,12,14H2,1-3H3
InChIKeyWXKCBOPBZXXOQQ-UHFFFAOYSA-N
MW414.48 g/mol
LogP5.41
Rot. Bonds2

About 1-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidine

1-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidine (PubChem CID 90936097) has the molecular formula C23H25F3N4 and a molecular weight of 414.48 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidine
PubChem CID90936097
Molecular FormulaC23H25F3N4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name1-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidine
SMILESCC(C)(C)c1ccc(N2C=NC=C3CCN(c4ncccc4C(F)(F)F)CC32)cc1
InChIInChI=1S/C23H25F3N4/c1-22(2,3)17-6-8-18(9-7-17)30-15-27-13-16-10-12-29(14-20(16)30)21-19(23(24,25)26)5-4-11-28-21/h4-9,11,13,15,20H,10,12,14H2,1-3H3
InChIKeyWXKCBOPBZXXOQQ-UHFFFAOYSA-N
XLogP5.41
TPSA31.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 68719907
4-(4-tert-butylphenoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 11247378
5-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 87632736
2-methyl-4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-5-thiol
CID 90122385
3-(trifluoromethyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]pyridine
CID 133446213
2-(4-chloropiperidin-1-yl)-3-(trifluoromethyl)pyridine
CID 63388486
4-(4-tert-butylphenyl)-2-methylimino-7-[3-(trifluoromethyl)-2-pyridinyl]-1,3,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine
CID 152770746
2-tert-butyl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972728
(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 94918055
1-[[(3S)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039208
2-methyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 11430396
N-(4-tert-butylphenyl)-4-chloro-6-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine
CID 72989677

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidine?
The IUPAC name of 1-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidine (CID 90936097) is 1-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidine.
What is the SMILES notation for 1-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidine?
The canonical SMILES for 1-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidine is CC(C)(C)c1ccc(N2C=NC=C3CCN(c4ncccc4C(F)(F)F)CC32)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidine?
The InChIKey is WXKCBOPBZXXOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4/c1-22(2,3)17-6-8-18(9-7-17)30-15-27-13-16-10-12-29(14-20(16)30)21-19(23(24,25)26)5-4-11-28-21/h4-9,11,13,15,20H,10,12,14H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidine?
1-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidine has a molecular weight of 414.48 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidine is sourced from PubChem (CID 90936097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).