1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxypropan-1-one

C21H27F3N4O3 — CID 67606810

IUPAC1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxypropan-1-one
SMILESCC(O)C(=O)N1CCC(C)(COc2ccc3c(nnn3CC3CC3)c2C(F)(F)F)CC1
InChIInChI=1S/C21H27F3N4O3/c1-13(29)19(30)27-9-7-20(2,8-10-27)12-31-16-6-5-15-18(17(16)21(22,23)24)25-26-28(15)11-14-3-4-14/h5-6,13-14,29H,3-4,7-12H2,1-2H3
InChIKeyYFUZWKHIFZUJBX-UHFFFAOYSA-N
MW440.47 g/mol
LogP3.25
Rot. Bonds6

About 1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxypropan-1-one

1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 67606810) has the molecular formula C21H27F3N4O3 and a molecular weight of 440.47 g/mol. Its IUPAC name is 1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxypropan-1-one
PubChem CID67606810
Molecular FormulaC21H27F3N4O3
Molecular Weight440.47 g/mol
Exact Mass440.20
IUPAC Name1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxypropan-1-one
SMILESCC(O)C(=O)N1CCC(C)(COc2ccc3c(nnn3CC3CC3)c2C(F)(F)F)CC1
InChIInChI=1S/C21H27F3N4O3/c1-13(29)19(30)27-9-7-20(2,8-10-27)12-31-16-6-5-15-18(17(16)21(22,23)24)25-26-28(15)11-14-3-4-14/h5-6,13-14,29H,3-4,7-12H2,1-2H3
InChIKeyYFUZWKHIFZUJBX-UHFFFAOYSA-N
XLogP3.25
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of 1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxypropan-1-one (CID 67606810) is 1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for 1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for 1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxypropan-1-one is CC(O)C(=O)N1CCC(C)(COc2ccc3c(nnn3CC3CC3)c2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is YFUZWKHIFZUJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O3/c1-13(29)19(30)27-9-7-20(2,8-10-27)12-31-16-6-5-15-18(17(16)21(22,23)24)25-26-28(15)11-14-3-4-14/h5-6,13-14,29H,3-4,7-12H2,1-2H3.
What are the key properties of 1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxypropan-1-one?
1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 440.47 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 67606810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).