(2R)-2-[4-[1-[cyclopropyl-(4-pyridin-2-ylcyclohexyl)amino]ethenyl]phenyl]-1,1,1-trifluoropropan-2-ol

C25H29F3N2O — CID 70683409

IUPAC(2R)-2-[4-[1-[cyclopropyl-(4-pyridin-2-ylcyclohexyl)amino]ethenyl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESC=C(c1ccc([C@@](C)(O)C(F)(F)F)cc1)N(C1CCC(c2ccccn2)CC1)C1CC1
InChIInChI=1S/C25H29F3N2O/c1-17(18-6-10-20(11-7-18)24(2,31)25(26,27)28)30(22-14-15-22)21-12-8-19(9-13-21)23-5-3-4-16-29-23/h3-7,10-11,16,19,21-22,31H,1,8-9,12-15H2,2H3/t19?,21?,24-/m1/s1
InChIKeyPWUXEWFDFBVKKG-NFDBJIOVSA-N
MW430.51 g/mol
LogP6.01
Rot. Bonds6

About (2R)-2-[4-[1-[cyclopropyl-(4-pyridin-2-ylcyclohexyl)amino]ethenyl]phenyl]-1,1,1-trifluoropropan-2-ol

(2R)-2-[4-[1-[cyclopropyl-(4-pyridin-2-ylcyclohexyl)amino]ethenyl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 70683409) has the molecular formula C25H29F3N2O and a molecular weight of 430.51 g/mol. Its IUPAC name is (2R)-2-[4-[1-[cyclopropyl-(4-pyridin-2-ylcyclohexyl)amino]ethenyl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-2-[4-[1-[cyclopropyl-(4-pyridin-2-ylcyclohexyl)amino]ethenyl]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID70683409
Molecular FormulaC25H29F3N2O
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Name(2R)-2-[4-[1-[cyclopropyl-(4-pyridin-2-ylcyclohexyl)amino]ethenyl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESC=C(c1ccc([C@@](C)(O)C(F)(F)F)cc1)N(C1CCC(c2ccccn2)CC1)C1CC1
InChIInChI=1S/C25H29F3N2O/c1-17(18-6-10-20(11-7-18)24(2,31)25(26,27)28)30(22-14-15-22)21-12-8-19(9-13-21)23-5-3-4-16-29-23/h3-7,10-11,16,19,21-22,31H,1,8-9,12-15H2,2H3/t19?,21?,24-/m1/s1
InChIKeyPWUXEWFDFBVKKG-NFDBJIOVSA-N
XLogP6.01
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[1-[cyclopropyl-(4-pyridin-2-ylcyclohexyl)amino]ethenyl]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-2-[4-[1-[cyclopropyl-(4-pyridin-2-ylcyclohexyl)amino]ethenyl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 70683409) is (2R)-2-[4-[1-[cyclopropyl-(4-pyridin-2-ylcyclohexyl)amino]ethenyl]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-2-[4-[1-[cyclopropyl-(4-pyridin-2-ylcyclohexyl)amino]ethenyl]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-2-[4-[1-[cyclopropyl-(4-pyridin-2-ylcyclohexyl)amino]ethenyl]phenyl]-1,1,1-trifluoropropan-2-ol is C=C(c1ccc([C@@](C)(O)C(F)(F)F)cc1)N(C1CCC(c2ccccn2)CC1)C1CC1.
What is the InChIKey of (2R)-2-[4-[1-[cyclopropyl-(4-pyridin-2-ylcyclohexyl)amino]ethenyl]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is PWUXEWFDFBVKKG-NFDBJIOVSA-N. The full InChI is InChI=1S/C25H29F3N2O/c1-17(18-6-10-20(11-7-18)24(2,31)25(26,27)28)30(22-14-15-22)21-12-8-19(9-13-21)23-5-3-4-16-29-23/h3-7,10-11,16,19,21-22,31H,1,8-9,12-15H2,2H3/t19?,21?,24-/m1/s1.
What are the key properties of (2R)-2-[4-[1-[cyclopropyl-(4-pyridin-2-ylcyclohexyl)amino]ethenyl]phenyl]-1,1,1-trifluoropropan-2-ol?
(2R)-2-[4-[1-[cyclopropyl-(4-pyridin-2-ylcyclohexyl)amino]ethenyl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 430.51 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[1-[cyclopropyl-(4-pyridin-2-ylcyclohexyl)amino]ethenyl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 70683409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).