methyl 2-[3-chloro-4-[5-(trifluoromethyl)tetrazol-5-yl]phenyl]-3-cyclohexylpropanoate

C18H20ClF3N4O2 — CID 67484055

IUPACmethyl 2-[3-chloro-4-[5-(trifluoromethyl)tetrazol-5-yl]phenyl]-3-cyclohexylpropanoate
SMILESCOC(=O)C(CC1CCCCC1)c1ccc(C2(C(F)(F)F)N=NN=N2)c(Cl)c1
InChIInChI=1S/C18H20ClF3N4O2/c1-28-16(27)13(9-11-5-3-2-4-6-11)12-7-8-14(15(19)10-12)17(18(20,21)22)23-25-26-24-17/h7-8,10-11,13H,2-6,9H2,1H3
InChIKeyKQOHGUXEFBJJCU-UHFFFAOYSA-N
MW416.83 g/mol
LogP6.12
Rot. Bonds5

About methyl 2-[3-chloro-4-[5-(trifluoromethyl)tetrazol-5-yl]phenyl]-3-cyclohexylpropanoate

methyl 2-[3-chloro-4-[5-(trifluoromethyl)tetrazol-5-yl]phenyl]-3-cyclohexylpropanoate (PubChem CID 67484055) has the molecular formula C18H20ClF3N4O2 and a molecular weight of 416.83 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-[5-(trifluoromethyl)tetrazol-5-yl]phenyl]-3-cyclohexylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-4-[5-(trifluoromethyl)tetrazol-5-yl]phenyl]-3-cyclohexylpropanoate
PubChem CID67484055
Molecular FormulaC18H20ClF3N4O2
Molecular Weight416.83 g/mol
Exact Mass416.12
IUPAC Namemethyl 2-[3-chloro-4-[5-(trifluoromethyl)tetrazol-5-yl]phenyl]-3-cyclohexylpropanoate
SMILESCOC(=O)C(CC1CCCCC1)c1ccc(C2(C(F)(F)F)N=NN=N2)c(Cl)c1
InChIInChI=1S/C18H20ClF3N4O2/c1-28-16(27)13(9-11-5-3-2-4-6-11)12-7-8-14(15(19)10-12)17(18(20,21)22)23-25-26-24-17/h7-8,10-11,13H,2-6,9H2,1H3
InChIKeyKQOHGUXEFBJJCU-UHFFFAOYSA-N
XLogP6.12
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.83
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate
CID 46221151
methyl 2-[[3-cyclopentyl-2-(3,4-dichlorophenyl)propanoyl]carbamoylamino]propanoate
CID 151469580
methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3,3-difluorocyclopentyl]propanoate
CID 67189628
methyl 3-cyclopentyl-2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]propanoate
CID 67483965
methyl 2-(2-amino-3-chlorophenyl)-3-cyclopentylpropanoate
CID 106987579
methyl 3-cyclopentyl-2-[2-sulfanyl-4-(trifluoromethyl)phenyl]propanoate
CID 174374228
3-cyclopentyl-2-(3,4-dichlorophenyl)-N-(methylcarbamothioyl)propanamide
CID 46223569
methyl 3-cyclopentyl-2-[4-(3-methoxyprop-1-ynyl)phenyl]propanoate
CID 67483766
methyl 2-(3,4-dichlorophenyl)-4-oxobutanoate
CID 59856539
N-carbamoyl-3-cyclopropyl-2-(3,4-dichlorophenyl)propanamide
CID 18626628
(2R)-2-(3-chloro-4-cyclopentylsulfanylphenyl)-3-cyclopentylpropanoic acid
CID 67188777
methyl 3-cyclopentyl-2-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]propanoate
CID 67484803

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-[5-(trifluoromethyl)tetrazol-5-yl]phenyl]-3-cyclohexylpropanoate?
The IUPAC name of methyl 2-[3-chloro-4-[5-(trifluoromethyl)tetrazol-5-yl]phenyl]-3-cyclohexylpropanoate (CID 67484055) is methyl 2-[3-chloro-4-[5-(trifluoromethyl)tetrazol-5-yl]phenyl]-3-cyclohexylpropanoate.
What is the SMILES notation for methyl 2-[3-chloro-4-[5-(trifluoromethyl)tetrazol-5-yl]phenyl]-3-cyclohexylpropanoate?
The canonical SMILES for methyl 2-[3-chloro-4-[5-(trifluoromethyl)tetrazol-5-yl]phenyl]-3-cyclohexylpropanoate is COC(=O)C(CC1CCCCC1)c1ccc(C2(C(F)(F)F)N=NN=N2)c(Cl)c1.
What is the InChIKey of methyl 2-[3-chloro-4-[5-(trifluoromethyl)tetrazol-5-yl]phenyl]-3-cyclohexylpropanoate?
The InChIKey is KQOHGUXEFBJJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O2/c1-28-16(27)13(9-11-5-3-2-4-6-11)12-7-8-14(15(19)10-12)17(18(20,21)22)23-25-26-24-17/h7-8,10-11,13H,2-6,9H2,1H3.
What are the key properties of methyl 2-[3-chloro-4-[5-(trifluoromethyl)tetrazol-5-yl]phenyl]-3-cyclohexylpropanoate?
methyl 2-[3-chloro-4-[5-(trifluoromethyl)tetrazol-5-yl]phenyl]-3-cyclohexylpropanoate has a molecular weight of 416.83 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-4-[5-(trifluoromethyl)tetrazol-5-yl]phenyl]-3-cyclohexylpropanoate is sourced from PubChem (CID 67484055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).