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

C28H33F6N7O2 — CID 90048779

IUPAC2-[4-[[ethyl-[3-[[(2-methyltetrazol-5-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexyl]acetic acid
SMILESCCN(CC1CCC(CC(=O)O)CC1)c1ncc(C(F)(F)F)cc1CN(Cc1cccc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C28H33F6N7O2/c1-3-40(15-19-9-7-18(8-10-19)12-24(42)43)25-21(13-23(14-35-25)28(32,33)34)17-41(26-36-38-39(2)37-26)16-20-5-4-6-22(11-20)27(29,30)31/h4-6,11,13-14,18-19H,3,7-10,12,15-17H2,1-2H3,(H,42,43)
InChIKeyUSSUYZSBUDPAJU-UHFFFAOYSA-N
MW613.61 g/mol
LogP5.96
Rot. Bonds11

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

2-[4-[[ethyl-[3-[[(2-methyltetrazol-5-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexyl]acetic acid (PubChem CID 90048779) has the molecular formula C28H33F6N7O2 and a molecular weight of 613.61 g/mol. Its IUPAC name is 2-[4-[[ethyl-[3-[[(2-methyltetrazol-5-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[ethyl-[3-[[(2-methyltetrazol-5-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexyl]acetic acid
PubChem CID90048779
Molecular FormulaC28H33F6N7O2
Molecular Weight613.61 g/mol
Exact Mass613.26
IUPAC Name2-[4-[[ethyl-[3-[[(2-methyltetrazol-5-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexyl]acetic acid
SMILESCCN(CC1CCC(CC(=O)O)CC1)c1ncc(C(F)(F)F)cc1CN(Cc1cccc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C28H33F6N7O2/c1-3-40(15-19-9-7-18(8-10-19)12-24(42)43)25-21(13-23(14-35-25)28(32,33)34)17-41(26-36-38-39(2)37-26)16-20-5-4-6-22(11-20)27(29,30)31/h4-6,11,13-14,18-19H,3,7-10,12,15-17H2,1-2H3,(H,42,43)
InChIKeyUSSUYZSBUDPAJU-UHFFFAOYSA-N
XLogP5.96
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.61
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]hexanoic acid
CID 70688067
3-(2-{(3,5-bis-trifluoromethyl-benzyl)-[5-(cyclopropylmethyl-propyl-amino)-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmethyl]-amino}-pyrimidin-5-yl)-propionic acid
CID 24759434
Ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-phenylpyridin-2-yl]-ethylamino]methyl]cyclohexyl]acetate
CID 24852080
2-[4-[[[3-[[[3,5-Bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)pyridin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid
CID 24852210
trans-(4-{(R)-1-[3-({[3,5-bis(trifluoromethyl)benzyl](2-methyl-2H-tetrazol-5-yl)amino}methyl)-5-trifluoromethylpyridine-2-yl]pyrrolidin-2-yl}cyclohexyl)acetic acid
CID 24852433
Ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-5-(trifluoromethyl)pyridin-2-yl]-ethylamino]methyl]cyclohexyl]acetate
CID 24852544
2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-2-yl]cyclohexyl]ethanol
CID 24852546
trans-[3-({[3,5-bis(trifluoromethyl)benzyl](2-methyl-2H-tetrazol-5-yl)amino}methyl)-5-trifluoromethylpyridin-2-yl](ethyl){4-[2-(tetrahydropyran-2-yloxy)ethyl]cyclohexylmethyl}amine
CID 57617553
Ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-bromopyridin-2-yl]-ethylamino]methyl]cyclohexyl]acetate
CID 57617558
2-[4-[[[3-[[[3,5-Bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)pyridin-2-yl]-ethylamino]methyl]cyclohexyl]ethanol
CID 57617560
2-[4-[[[3-[[[3,5-Bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)pyridin-2-yl]-ethylamino]methyl]cyclohexyl]acetamide
CID 57617584
[3-({[3,5-bis(trifluoromethyl)benzyl](2-methyl-2H-tetrazol-5-yl)amino}methyl)5-trifluoromethylpyridin-2-yl]cyclohexylmethylethylamine
CID 57617600

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[ethyl-[3-[[(2-methyltetrazol-5-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[ethyl-[3-[[(2-methyltetrazol-5-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexyl]acetic acid (CID 90048779) is 2-[4-[[ethyl-[3-[[(2-methyltetrazol-5-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[ethyl-[3-[[(2-methyltetrazol-5-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[ethyl-[3-[[(2-methyltetrazol-5-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexyl]acetic acid is CCN(CC1CCC(CC(=O)O)CC1)c1ncc(C(F)(F)F)cc1CN(Cc1cccc(C(F)(F)F)c1)c1nnn(C)n1.
What is the InChIKey of 2-[4-[[ethyl-[3-[[(2-methyltetrazol-5-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexyl]acetic acid?
The InChIKey is USSUYZSBUDPAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F6N7O2/c1-3-40(15-19-9-7-18(8-10-19)12-24(42)43)25-21(13-23(14-35-25)28(32,33)34)17-41(26-36-38-39(2)37-26)16-20-5-4-6-22(11-20)27(29,30)31/h4-6,11,13-14,18-19H,3,7-10,12,15-17H2,1-2H3,(H,42,43).
What are the key properties of 2-[4-[[ethyl-[3-[[(2-methyltetrazol-5-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexyl]acetic acid?
2-[4-[[ethyl-[3-[[(2-methyltetrazol-5-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexyl]acetic acid has a molecular weight of 613.61 g/mol, XLogP of 5.96, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[ethyl-[3-[[(2-methyltetrazol-5-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 90048779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).