(2-chlorophenyl)-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamic acid

C26H26ClF3N4O2 — CID 44622449

IUPAC(2-chlorophenyl)-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamic acid
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CN(C(=O)O)c3ccccc3Cl)(CC1)CC2
InChIInChI=1S/C26H26ClF3N4O2/c1-33-21(17-6-2-3-7-18(17)26(28,29)30)31-32-22(33)25-13-10-24(11-14-25,12-15-25)16-34(23(35)36)20-9-5-4-8-19(20)27/h2-9H,10-16H2,1H3,(H,35,36)
InChIKeyLNNMUFSLLIPGOW-UHFFFAOYSA-N
MW518.97 g/mol
LogP6.93
Rot. Bonds5

About (2-chlorophenyl)-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamic acid

(2-chlorophenyl)-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamic acid (PubChem CID 44622449) has the molecular formula C26H26ClF3N4O2 and a molecular weight of 518.97 g/mol. Its IUPAC name is (2-chlorophenyl)-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamic acid.

Molecular Properties

Compound Name(2-chlorophenyl)-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamic acid
PubChem CID44622449
Molecular FormulaC26H26ClF3N4O2
Molecular Weight518.97 g/mol
Exact Mass518.17
IUPAC Name(2-chlorophenyl)-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamic acid
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CN(C(=O)O)c3ccccc3Cl)(CC1)CC2
InChIInChI=1S/C26H26ClF3N4O2/c1-33-21(17-6-2-3-7-18(17)26(28,29)30)31-32-22(33)25-13-10-24(11-14-25,12-15-25)16-34(23(35)36)20-9-5-4-8-19(20)27/h2-9H,10-16H2,1H3,(H,35,36)
InChIKeyLNNMUFSLLIPGOW-UHFFFAOYSA-N
XLogP6.93
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.97
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2-chlorophenyl)-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-chlorophenyl) N-methyl-N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 143931627
2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]acetic acid
CID 68556828
(2-chlorophenyl) N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 70235678
4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 59255569
4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxamide
CID 20755040
1-benzyl-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea
CID 44610625
1-[(2-chloro-4-cyanophenyl)methyl]-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea
CID 44622075
1-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 44622368
2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,3,4-oxadiazole
CID 143517261
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea
CID 44621740
1-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 44622370
6-(2-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-4H-1,2,5-oxadiazine
CID 143445904

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamic acid?
The IUPAC name of (2-chlorophenyl)-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamic acid (CID 44622449) is (2-chlorophenyl)-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamic acid.
What is the SMILES notation for (2-chlorophenyl)-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamic acid?
The canonical SMILES for (2-chlorophenyl)-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamic acid is Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CN(C(=O)O)c3ccccc3Cl)(CC1)CC2.
What is the InChIKey of (2-chlorophenyl)-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamic acid?
The InChIKey is LNNMUFSLLIPGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O2/c1-33-21(17-6-2-3-7-18(17)26(28,29)30)31-32-22(33)25-13-10-24(11-14-25,12-15-25)16-34(23(35)36)20-9-5-4-8-19(20)27/h2-9H,10-16H2,1H3,(H,35,36).
What are the key properties of (2-chlorophenyl)-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamic acid?
(2-chlorophenyl)-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamic acid has a molecular weight of 518.97 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamic acid is sourced from PubChem (CID 44622449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).