methyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate

C21H21F3N4O2 — CID 71002261

IUPACmethyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate
SMILESCOC(=O)CNCc1ccc(-c2ccc3c(nnn3CC3CC3)c2C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N4O2/c1-30-18(29)11-25-10-13-4-6-15(7-5-13)16-8-9-17-20(19(16)21(22,23)24)26-27-28(17)12-14-2-3-14/h4-9,14,25H,2-3,10-12H2,1H3
InChIKeyKEKNHJOAPDRBIU-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.79
Rot. Bonds7

About methyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate

methyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate (PubChem CID 71002261) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is methyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate
PubChem CID71002261
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Namemethyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate
SMILESCOC(=O)CNCc1ccc(-c2ccc3c(nnn3CC3CC3)c2C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N4O2/c1-30-18(29)11-25-10-13-4-6-15(7-5-13)16-8-9-17-20(19(16)21(22,23)24)26-27-28(17)12-14-2-3-14/h4-9,14,25H,2-3,10-12H2,1H3
InChIKeyKEKNHJOAPDRBIU-UHFFFAOYSA-N
XLogP3.79
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate?
The IUPAC name of methyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate (CID 71002261) is methyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate.
What is the SMILES notation for methyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate?
The canonical SMILES for methyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate is COC(=O)CNCc1ccc(-c2ccc3c(nnn3CC3CC3)c2C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate?
The InChIKey is KEKNHJOAPDRBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-30-18(29)11-25-10-13-4-6-15(7-5-13)16-8-9-17-20(19(16)21(22,23)24)26-27-28(17)12-14-2-3-14/h4-9,14,25H,2-3,10-12H2,1H3.
What are the key properties of methyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate?
methyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate has a molecular weight of 418.42 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate is sourced from PubChem (CID 71002261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).