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]ethanol

C60H66F18N14O3 — CID 158071654

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]ethanol

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]ethanol (PubChem CID 158071654) has the molecular formula C60H66F18N14O3 and a molecular weight of 1373.25 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;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]ethanol.

Molecular Properties

• Compound Name: 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]ethanol
• PubChem CID: 158071654
• Molecular Formula: C60H66F18N14O3
• Molecular Weight: 1373.25 g/mol
• Exact Mass: 1372.52
• IUPAC Name: 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]ethanol
• SMILES: 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.Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)cnc2N2CCC[C@@H]2C2CCC(CCO)CC2)n1
• InChI: InChI=1S/C30H32F9N7O2.C30H34F9N7O/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;1-44-42-27(41-43-44)45(16-19-11-22(28(31,32)33)14-23(12-19)29(34,35)36)17-21-13-24(30(37,38)39)15-40-26(21)46-9-2-3-25(46)20-6-4-18(5-7-20)8-10-47/h9-10,12-14,17,19,24H,2-8,11,15-16H2,1H3,(H,47,48);11-15,18,20,25,47H,2-10,16-17H2,1H3/t17?,19?,24-;18?,20?,25-/m11/s1
• InChIKey: FLWUOTLJSBRJDF-MYEWEAPRSA-N
• XLogP: 14.14
• TPSA: 183.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1373.25
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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;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]ethanol?

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;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]ethanol (CID 158071654) 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;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]ethanol.

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;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]ethanol?

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;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]ethanol 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.Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)cnc2N2CCC[C@@H]2C2CCC(CCO)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;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]ethanol?

The InChIKey is FLWUOTLJSBRJDF-MYEWEAPRSA-N. The full InChI is InChI=1S/C30H32F9N7O2.C30H34F9N7O/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;1-44-42-27(41-43-44)45(16-19-11-22(28(31,32)33)14-23(12-19)29(34,35)36)17-21-13-24(30(37,38)39)15-40-26(21)46-9-2-3-25(46)20-6-4-18(5-7-20)8-10-47/h9-10,12-14,17,19,24H,2-8,11,15-16H2,1H3,(H,47,48);11-15,18,20,25,47H,2-10,16-17H2,1H3/t17?,19?,24-;18?,20?,25-/m11/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]ethanol?

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]ethanol has a molecular weight of 1373.25 g/mol, XLogP of 14.14, 18 rotatable bonds, 2 hydrogen bond donors, and 16 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;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]ethanol is sourced from PubChem (CID 158071654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).