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

C20H25F3N4O3 — CID 67606037

IUPAC1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxyethanone
SMILESCC1(COc2ccc3c(nnn3CC3CC3)c2C(F)(F)F)CCN(C(=O)CO)CC1
InChIInChI=1S/C20H25F3N4O3/c1-19(6-8-26(9-7-19)16(29)11-28)12-30-15-5-4-14-18(17(15)20(21,22)23)24-25-27(14)10-13-2-3-13/h4-5,13,28H,2-3,6-12H2,1H3
InChIKeyZEVRKZUVCMWDNW-UHFFFAOYSA-N
MW426.44 g/mol
LogP2.86
Rot. Bonds6

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

1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxyethanone (PubChem CID 67606037) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is 1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxyethanone
PubChem CID67606037
Molecular FormulaC20H25F3N4O3
Molecular Weight426.44 g/mol
Exact Mass426.19
IUPAC Name1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxyethanone
SMILESCC1(COc2ccc3c(nnn3CC3CC3)c2C(F)(F)F)CCN(C(=O)CO)CC1
InChIInChI=1S/C20H25F3N4O3/c1-19(6-8-26(9-7-19)16(29)11-28)12-30-15-5-4-14-18(17(15)20(21,22)23)24-25-27(14)10-13-2-3-13/h4-5,13,28H,2-3,6-12H2,1H3
InChIKeyZEVRKZUVCMWDNW-UHFFFAOYSA-N
XLogP2.86
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.86
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-hydroxyethanone?
The IUPAC name of 1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxyethanone (CID 67606037) is 1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxyethanone is CC1(COc2ccc3c(nnn3CC3CC3)c2C(F)(F)F)CCN(C(=O)CO)CC1.
What is the InChIKey of 1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxyethanone?
The InChIKey is ZEVRKZUVCMWDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O3/c1-19(6-8-26(9-7-19)16(29)11-28)12-30-15-5-4-14-18(17(15)20(21,22)23)24-25-27(14)10-13-2-3-13/h4-5,13,28H,2-3,6-12H2,1H3.
What are the key properties of 1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxyethanone?
1-[4-[[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxyethanone has a molecular weight of 426.44 g/mol, XLogP of 2.86, 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-hydroxyethanone is sourced from PubChem (CID 67606037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).