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

C22H23F3N4O2 — CID 70978060

IUPACethyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate
SMILESCCOC(=O)CNCc1ccc(-c2ccc3c(nnn3CC3CC3)c2C(F)(F)F)cc1
InChIInChI=1S/C22H23F3N4O2/c1-2-31-19(30)12-26-11-14-5-7-16(8-6-14)17-9-10-18-21(20(17)22(23,24)25)27-28-29(18)13-15-3-4-15/h5-10,15,26H,2-4,11-13H2,1H3
InChIKeyUHTQNRSKFKRHBL-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.18
Rot. Bonds8

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

ethyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate (PubChem CID 70978060) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is ethyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate
PubChem CID70978060
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Nameethyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate
SMILESCCOC(=O)CNCc1ccc(-c2ccc3c(nnn3CC3CC3)c2C(F)(F)F)cc1
InChIInChI=1S/C22H23F3N4O2/c1-2-31-19(30)12-26-11-14-5-7-16(8-6-14)17-9-10-18-21(20(17)22(23,24)25)27-28-29(18)13-15-3-4-15/h5-10,15,26H,2-4,11-13H2,1H3
InChIKeyUHTQNRSKFKRHBL-UHFFFAOYSA-N
XLogP4.18
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate?
The IUPAC name of ethyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate (CID 70978060) is ethyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate?
The canonical SMILES for ethyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate is CCOC(=O)CNCc1ccc(-c2ccc3c(nnn3CC3CC3)c2C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate?
The InChIKey is UHTQNRSKFKRHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-2-31-19(30)12-26-11-14-5-7-16(8-6-14)17-9-10-18-21(20(17)22(23,24)25)27-28-29(18)13-15-3-4-15/h5-10,15,26H,2-4,11-13H2,1H3.
What are the key properties of ethyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate?
ethyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate has a molecular weight of 432.45 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate is sourced from PubChem (CID 70978060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).