1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol

C26H25F4N3O — CID 91023051

IUPAC1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(C(c1ccccc1)c1cc2ncncc2[nH]1)C(F)(F)F
InChIInChI=1S/C26H25F4N3O/c1-16-9-10-18(27)11-19(16)24(2,3)14-25(34,26(28,29)30)23(17-7-5-4-6-8-17)21-12-20-22(33-21)13-31-15-32-20/h4-13,15,23,33-34H,14H2,1-3H3
InChIKeyYITRSHMQNSMIHL-UHFFFAOYSA-N
MW471.50 g/mol
LogP6.20
Rot. Bonds6

About 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol (PubChem CID 91023051) has the molecular formula C26H25F4N3O and a molecular weight of 471.50 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol
PubChem CID91023051
Molecular FormulaC26H25F4N3O
Molecular Weight471.50 g/mol
Exact Mass471.19
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(C(c1ccccc1)c1cc2ncncc2[nH]1)C(F)(F)F
InChIInChI=1S/C26H25F4N3O/c1-16-9-10-18(27)11-19(16)24(2,3)14-25(34,26(28,29)30)23(17-7-5-4-6-8-17)21-12-20-22(33-21)13-31-15-32-20/h4-13,15,23,33-34H,14H2,1-3H3
InChIKeyYITRSHMQNSMIHL-UHFFFAOYSA-N
XLogP6.20
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol (CID 91023051) is 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol is Cc1ccc(F)cc1C(C)(C)CC(O)(C(c1ccccc1)c1cc2ncncc2[nH]1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol?
The InChIKey is YITRSHMQNSMIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N3O/c1-16-9-10-18(27)11-19(16)24(2,3)14-25(34,26(28,29)30)23(17-7-5-4-6-8-17)21-12-20-22(33-21)13-31-15-32-20/h4-13,15,23,33-34H,14H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol has a molecular weight of 471.50 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol is sourced from PubChem (CID 91023051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).