2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]acetic acid

C30H32F9N7O2 — CID 24852433

IUPAC2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]acetic acid
SMILESCn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)cnc2N2CCC[C@@H]2C2CCC(CC(=O)O)CC2)n1
InChIInChI=1S/C30H32F9N7O2/c1-44-42-27(41-43-44)45(15-18-9-21(28(31,32)33)13-22(10-18)29(34,35)36)16-20-12-23(30(37,38)39)14-40-26(20)46-8-2-3-24(46)19-6-4-17(5-7-19)11-25(47)48/h9-10,12-14,17,19,24H,2-8,11,15-16H2,1H3,(H,47,48)/t17?,19?,24-/m1/s1
InChIKeyGGTRIMGLOKQMPF-VWLBVBLESA-N
MW693.62 g/mol
LogP7.12
Rot. Bonds9

About 2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]acetic acid

2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]acetic acid (PubChem CID 24852433) has the molecular formula C30H32F9N7O2 and a molecular weight of 693.62 g/mol. Its IUPAC name is 2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]acetic acid
PubChem CID24852433
Molecular FormulaC30H32F9N7O2
Molecular Weight693.62 g/mol
Exact Mass693.25
IUPAC Name2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]acetic acid
SMILESCn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)cnc2N2CCC[C@@H]2C2CCC(CC(=O)O)CC2)n1
InChIInChI=1S/C30H32F9N7O2/c1-44-42-27(41-43-44)45(15-18-9-21(28(31,32)33)13-22(10-18)29(34,35)36)16-20-12-23(30(37,38)39)14-40-26(20)46-8-2-3-24(46)19-6-4-17(5-7-19)11-25(47)48/h9-10,12-14,17,19,24H,2-8,11,15-16H2,1H3,(H,47,48)/t17?,19?,24-/m1/s1
InChIKeyGGTRIMGLOKQMPF-VWLBVBLESA-N
XLogP7.12
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.62
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]acetic acid with MolForge

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Related Compounds

4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid
CID 24830257
trans-(4-{(R)-1-[3-({N-[3,5-bis(trifluoromethyl)benzyl]-N-(2-methyl-2H-tetrazol-5-yl)amino}methyl)-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl}cyclohexyl)acetic acid
CID 24830424
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
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]oxymethyl]cyclohexane-1-carboxylic acid
CID 42633700
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
2-[4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid
CID 42633887
4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid
CID 42634073
methyl 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-carboxylate
CID 42635672
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]acetic acid (CID 24852433) is 2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]acetic acid is Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)cnc2N2CCC[C@@H]2C2CCC(CC(=O)O)CC2)n1.
What is the InChIKey of 2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]acetic acid?
The InChIKey is GGTRIMGLOKQMPF-VWLBVBLESA-N. The full InChI is InChI=1S/C30H32F9N7O2/c1-44-42-27(41-43-44)45(15-18-9-21(28(31,32)33)13-22(10-18)29(34,35)36)16-20-12-23(30(37,38)39)14-40-26(20)46-8-2-3-24(46)19-6-4-17(5-7-19)11-25(47)48/h9-10,12-14,17,19,24H,2-8,11,15-16H2,1H3,(H,47,48)/t17?,19?,24-/m1/s1.
What are the key properties of 2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]acetic acid?
2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]acetic acid has a molecular weight of 693.62 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 24852433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).