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

C29H32F9N7O2 — CID 24852210

IUPAC2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid
SMILESCCN(CC1CCC(CC(=O)O)CC1)c1ncc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C29H32F9N7O2/c1-3-44(14-18-6-4-17(5-7-18)10-24(46)47)25-20(11-23(13-39-25)29(36,37)38)16-45(26-40-42-43(2)41-26)15-19-8-21(27(30,31)32)12-22(9-19)28(33,34)35/h8-9,11-13,17-18H,3-7,10,14-16H2,1-2H3,(H,46,47)
InChIKeyDHPZYHPZCZLTKZ-UHFFFAOYSA-N
MW681.60 g/mol
LogP6.98
Rot. Bonds11

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

2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid (PubChem CID 24852210) has the molecular formula C29H32F9N7O2 and a molecular weight of 681.60 g/mol. Its IUPAC name is 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid
PubChem CID24852210
Molecular FormulaC29H32F9N7O2
Molecular Weight681.60 g/mol
Exact Mass681.25
IUPAC Name2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid
SMILESCCN(CC1CCC(CC(=O)O)CC1)c1ncc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C29H32F9N7O2/c1-3-44(14-18-6-4-17(5-7-18)10-24(46)47)25-20(11-23(13-39-25)29(36,37)38)16-45(26-40-42-43(2)41-26)15-19-8-21(27(30,31)32)12-22(9-19)28(33,34)35/h8-9,11-13,17-18H,3-7,10,14-16H2,1-2H3,(H,46,47)
InChIKeyDHPZYHPZCZLTKZ-UHFFFAOYSA-N
XLogP6.98
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.60
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid with MolForge

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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
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
4-[[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 42633702
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
N-[[4-(2-aminoethyl)cyclohexyl]methyl]-3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-(trifluoromethyl)pyridin-2-amine
CID 57617588

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid (CID 24852210) is 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid is CCN(CC1CCC(CC(=O)O)CC1)c1ncc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.
What is the InChIKey of 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid?
The InChIKey is DHPZYHPZCZLTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F9N7O2/c1-3-44(14-18-6-4-17(5-7-18)10-24(46)47)25-20(11-23(13-39-25)29(36,37)38)16-45(26-40-42-43(2)41-26)15-19-8-21(27(30,31)32)12-22(9-19)28(33,34)35/h8-9,11-13,17-18H,3-7,10,14-16H2,1-2H3,(H,46,47).
What are the key properties of 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid?
2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid has a molecular weight of 681.60 g/mol, XLogP of 6.98, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 24852210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).