2-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol

C18H17F3N4O2 — CID 123950793

IUPAC2-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol
SMILESOCCc1cccnc1Oc1ccc2c(nnn2CC2CC2)c1C(F)(F)F
InChIInChI=1S/C18H17F3N4O2/c19-18(20,21)15-14(27-17-12(7-9-26)2-1-8-22-17)6-5-13-16(15)23-24-25(13)10-11-3-4-11/h1-2,5-6,8,11,26H,3-4,7,9-10H2
InChIKeyXPDXGMUTOLDECW-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.58
Rot. Bonds6

About 2-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol

2-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol (PubChem CID 123950793) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 2-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol.

Molecular Properties

Compound Name2-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol
PubChem CID123950793
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name2-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol
SMILESOCCc1cccnc1Oc1ccc2c(nnn2CC2CC2)c1C(F)(F)F
InChIInChI=1S/C18H17F3N4O2/c19-18(20,21)15-14(27-17-12(7-9-26)2-1-8-22-17)6-5-13-16(15)23-24-25(13)10-11-3-4-11/h1-2,5-6,8,11,26H,3-4,7,9-10H2
InChIKeyXPDXGMUTOLDECW-UHFFFAOYSA-N
XLogP3.58
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol?
The IUPAC name of 2-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol (CID 123950793) is 2-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol.
What is the SMILES notation for 2-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol?
The canonical SMILES for 2-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol is OCCc1cccnc1Oc1ccc2c(nnn2CC2CC2)c1C(F)(F)F.
What is the InChIKey of 2-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol?
The InChIKey is XPDXGMUTOLDECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c19-18(20,21)15-14(27-17-12(7-9-26)2-1-8-22-17)6-5-13-16(15)23-24-25(13)10-11-3-4-11/h1-2,5-6,8,11,26H,3-4,7,9-10H2.
What are the key properties of 2-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol?
2-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol has a molecular weight of 378.35 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol is sourced from PubChem (CID 123950793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).