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

C30H34F9N7O — CID 24852546

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]ethanol
SMILESCn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)cnc2N2CCC[C@@H]2C2CCC(CCO)CC2)n1
InChIInChI=1S/C30H34F9N7O/c1-44-42-27(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/h11-15,18,20,25,47H,2-10,16-17H2,1H3/t18?,20?,25-/m1/s1
InChIKeyQWYFSRMTKQQLBF-NOKYJCPASA-N
MW679.63 g/mol
LogP7.03
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]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]ethanol (PubChem CID 24852546) has the molecular formula C30H34F9N7O and a molecular weight of 679.63 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]ethanol.

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]ethanol
PubChem CID24852546
Molecular FormulaC30H34F9N7O
Molecular Weight679.63 g/mol
Exact Mass679.27
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]ethanol
SMILESCn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)cnc2N2CCC[C@@H]2C2CCC(CCO)CC2)n1
InChIInChI=1S/C30H34F9N7O/c1-44-42-27(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/h11-15,18,20,25,47H,2-10,16-17H2,1H3/t18?,20?,25-/m1/s1
InChIKeyQWYFSRMTKQQLBF-NOKYJCPASA-N
XLogP7.03
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.63
LogP ≤ 57.03
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]ethanol with MolForge

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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]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]ethanol (CID 24852546) 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]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]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]ethanol is 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]ethanol?
The InChIKey is QWYFSRMTKQQLBF-NOKYJCPASA-N. The full InChI is InChI=1S/C30H34F9N7O/c1-44-42-27(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/h11-15,18,20,25,47H,2-10,16-17H2,1H3/t18?,20?,25-/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]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]ethanol has a molecular weight of 679.63 g/mol, XLogP of 7.03, 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]ethanol is sourced from PubChem (CID 24852546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).