2-[[2-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-(4-pyridin-2-ylphenyl)ethanol

C24H18ClF3N4O — CID 68640364

IUPAC2-[[2-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-(4-pyridin-2-ylphenyl)ethanol
SMILESOC(CNc1ccnc(-c2ccc(C(F)(F)F)c(Cl)c2)n1)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C24H18ClF3N4O/c25-19-13-17(8-9-18(19)24(26,27)28)23-30-12-10-22(32-23)31-14-21(33)16-6-4-15(5-7-16)20-3-1-2-11-29-20/h1-13,21,33H,14H2,(H,30,31,32)
InChIKeyIOMLTCGAUIBNSK-UHFFFAOYSA-N
MW470.88 g/mol
LogP6.02
Rot. Bonds6

About 2-[[2-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-(4-pyridin-2-ylphenyl)ethanol

2-[[2-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-(4-pyridin-2-ylphenyl)ethanol (PubChem CID 68640364) has the molecular formula C24H18ClF3N4O and a molecular weight of 470.88 g/mol. Its IUPAC name is 2-[[2-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-(4-pyridin-2-ylphenyl)ethanol.

Molecular Properties

Compound Name2-[[2-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-(4-pyridin-2-ylphenyl)ethanol
PubChem CID68640364
Molecular FormulaC24H18ClF3N4O
Molecular Weight470.88 g/mol
Exact Mass470.11
IUPAC Name2-[[2-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-(4-pyridin-2-ylphenyl)ethanol
SMILESOC(CNc1ccnc(-c2ccc(C(F)(F)F)c(Cl)c2)n1)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C24H18ClF3N4O/c25-19-13-17(8-9-18(19)24(26,27)28)23-30-12-10-22(32-23)31-14-21(33)16-6-4-15(5-7-16)20-3-1-2-11-29-20/h1-13,21,33H,14H2,(H,30,31,32)
InChIKeyIOMLTCGAUIBNSK-UHFFFAOYSA-N
XLogP6.02
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.88
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-(4-pyridin-2-ylphenyl)ethanol?
The IUPAC name of 2-[[2-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-(4-pyridin-2-ylphenyl)ethanol (CID 68640364) is 2-[[2-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-(4-pyridin-2-ylphenyl)ethanol.
What is the SMILES notation for 2-[[2-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-(4-pyridin-2-ylphenyl)ethanol?
The canonical SMILES for 2-[[2-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-(4-pyridin-2-ylphenyl)ethanol is OC(CNc1ccnc(-c2ccc(C(F)(F)F)c(Cl)c2)n1)c1ccc(-c2ccccn2)cc1.
What is the InChIKey of 2-[[2-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-(4-pyridin-2-ylphenyl)ethanol?
The InChIKey is IOMLTCGAUIBNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O/c25-19-13-17(8-9-18(19)24(26,27)28)23-30-12-10-22(32-23)31-14-21(33)16-6-4-15(5-7-16)20-3-1-2-11-29-20/h1-13,21,33H,14H2,(H,30,31,32).
What are the key properties of 2-[[2-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-(4-pyridin-2-ylphenyl)ethanol?
2-[[2-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-(4-pyridin-2-ylphenyl)ethanol has a molecular weight of 470.88 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-(4-pyridin-2-ylphenyl)ethanol is sourced from PubChem (CID 68640364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).