2-[4-[[4-bromo-N-ethyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]anilino]methyl]cyclohexyl]acetic acid

C29H36BrF3N6O2 — CID 162552901

IUPAC2-[4-[[4-bromo-N-ethyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]anilino]methyl]cyclohexyl]acetic acid
SMILESCCN(CC1CCC(CC(=O)O)CC1)c1ccc(Br)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C29H36BrF3N6O2/c1-4-38(16-21-7-5-20(6-8-21)14-27(40)41)26-10-9-25(30)15-23(26)18-39(28-34-36-37(3)35-28)17-22-11-19(2)12-24(13-22)29(31,32)33/h9-13,15,20-21H,4-8,14,16-18H2,1-3H3,(H,40,41)
InChIKeyJBTSNBDUGKBAKM-UHFFFAOYSA-N
MW637.55 g/mol
LogP6.61
Rot. Bonds11

About 2-[4-[[4-bromo-N-ethyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]anilino]methyl]cyclohexyl]acetic acid

2-[4-[[4-bromo-N-ethyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]anilino]methyl]cyclohexyl]acetic acid (PubChem CID 162552901) has the molecular formula C29H36BrF3N6O2 and a molecular weight of 637.55 g/mol. Its IUPAC name is 2-[4-[[4-bromo-N-ethyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]anilino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-bromo-N-ethyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]anilino]methyl]cyclohexyl]acetic acid
PubChem CID162552901
Molecular FormulaC29H36BrF3N6O2
Molecular Weight637.55 g/mol
Exact Mass636.20
IUPAC Name2-[4-[[4-bromo-N-ethyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]anilino]methyl]cyclohexyl]acetic acid
SMILESCCN(CC1CCC(CC(=O)O)CC1)c1ccc(Br)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C29H36BrF3N6O2/c1-4-38(16-21-7-5-20(6-8-21)14-27(40)41)26-10-9-25(30)15-23(26)18-39(28-34-36-37(3)35-28)17-22-11-19(2)12-24(13-22)29(31,32)33/h9-13,15,20-21H,4-8,14,16-18H2,1-3H3,(H,40,41)
InChIKeyJBTSNBDUGKBAKM-UHFFFAOYSA-N
XLogP6.61
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.55
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[4-bromo-N-ethyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]anilino]methyl]cyclohexyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-bromo-N-ethyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]anilino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[4-bromo-N-ethyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]anilino]methyl]cyclohexyl]acetic acid (CID 162552901) is 2-[4-[[4-bromo-N-ethyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]anilino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-bromo-N-ethyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]anilino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[4-bromo-N-ethyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]anilino]methyl]cyclohexyl]acetic acid is CCN(CC1CCC(CC(=O)O)CC1)c1ccc(Br)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1nnn(C)n1.
What is the InChIKey of 2-[4-[[4-bromo-N-ethyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]anilino]methyl]cyclohexyl]acetic acid?
The InChIKey is JBTSNBDUGKBAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrF3N6O2/c1-4-38(16-21-7-5-20(6-8-21)14-27(40)41)26-10-9-25(30)15-23(26)18-39(28-34-36-37(3)35-28)17-22-11-19(2)12-24(13-22)29(31,32)33/h9-13,15,20-21H,4-8,14,16-18H2,1-3H3,(H,40,41).
What are the key properties of 2-[4-[[4-bromo-N-ethyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]anilino]methyl]cyclohexyl]acetic acid?
2-[4-[[4-bromo-N-ethyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]anilino]methyl]cyclohexyl]acetic acid has a molecular weight of 637.55 g/mol, XLogP of 6.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-bromo-N-ethyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]anilino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 162552901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).