methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate

C19H20F3N3O2 — CID 70978301

IUPACmethyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=C(c2ccc3c(nnn3CC3CC3)c2C(F)(F)F)CC1
InChIInChI=1S/C19H20F3N3O2/c1-27-18(26)13-6-4-12(5-7-13)14-8-9-15-17(16(14)19(20,21)22)23-24-25(15)10-11-2-3-11/h4,8-9,11,13H,2-3,5-7,10H2,1H3
InChIKeyUTFVWXWDQMDNIQ-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.22
Rot. Bonds4

About methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate

methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 70978301) has the molecular formula C19H20F3N3O2 and a molecular weight of 379.38 g/mol. Its IUPAC name is methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate
PubChem CID70978301
Molecular FormulaC19H20F3N3O2
Molecular Weight379.38 g/mol
Exact Mass379.15
IUPAC Namemethyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=C(c2ccc3c(nnn3CC3CC3)c2C(F)(F)F)CC1
InChIInChI=1S/C19H20F3N3O2/c1-27-18(26)13-6-4-12(5-7-13)14-8-9-15-17(16(14)19(20,21)22)23-24-25(15)10-11-2-3-11/h4,8-9,11,13H,2-3,5-7,10H2,1H3
InChIKeyUTFVWXWDQMDNIQ-UHFFFAOYSA-N
XLogP4.22
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methyl-2-{5-[1-(3-methyl-3H-benzotriazol-5-ylmethyl)-piperidin-3-yl]-4'-trifluoromethyl-biphenyl-3-yl}-pentanoic acid ethyl ester
CID 57665977
1-(Cyclopropylmethyl)-5-methyl-4-(trifluoromethyl)benzotriazole
CID 67888724
ethyl N-{4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)-1H-benzotriazol-5-yl]benzyl}glycinate
CID 70978060
Methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]-3-fluorobenzoate
CID 71002249
Methyl 2-[[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methylamino]acetate
CID 71002261
1-[4-[1-(Cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-en-1-yl]ethanone
CID 90085143
(2S,3S)-3-(benzotriazol-1-yl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 117806265
Ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate
CID 118170054
Ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoate
CID 118170056
Ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate
CID 118170233
Ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoate
CID 118170423
3-(1,4-Dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoic acid
CID 118170820

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate (CID 70978301) is methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate is COC(=O)C1CC=C(c2ccc3c(nnn3CC3CC3)c2C(F)(F)F)CC1.
What is the InChIKey of methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate?
The InChIKey is UTFVWXWDQMDNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2/c1-27-18(26)13-6-4-12(5-7-13)14-8-9-15-17(16(14)19(20,21)22)23-24-25(15)10-11-2-3-11/h4,8-9,11,13H,2-3,5-7,10H2,1H3.
What are the key properties of methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate?
methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 379.38 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 70978301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).