cis-(1S,5R)-3,3,5-trimethyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexan-1-ol

C16H23F3N2O — CID 70687372

IUPACcis-(1S,5R)-3,3,5-trimethyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexan-1-ol
SMILESCC1(C)C[C@H](O)C[C@](C)(CNc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C16H23F3N2O/c1-14(2)6-12(22)7-15(3,9-14)10-21-13-5-4-11(8-20-13)16(17,18)19/h4-5,8,12,22H,6-7,9-10H2,1-3H3,(H,20,21)/t12-,15-/m0/s1
InChIKeyXKQSJNSDIKNZIN-WFASDCNBSA-N
MW316.37 g/mol
LogP4.09
Rot. Bonds3

About cis-(1S,5R)-3,3,5-trimethyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexan-1-ol

cis-(1S,5R)-3,3,5-trimethyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexan-1-ol (PubChem CID 70687372) has the molecular formula C16H23F3N2O and a molecular weight of 316.37 g/mol. Its IUPAC name is cis-(1S,5R)-3,3,5-trimethyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,5R)-3,3,5-trimethyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexan-1-ol
PubChem CID70687372
Molecular FormulaC16H23F3N2O
Molecular Weight316.37 g/mol
Exact Mass316.18
IUPAC Namecis-(1S,5R)-3,3,5-trimethyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexan-1-ol
SMILESCC1(C)C[C@H](O)C[C@](C)(CNc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C16H23F3N2O/c1-14(2)6-12(22)7-15(3,9-14)10-21-13-5-4-11(8-20-13)16(17,18)19/h4-5,8,12,22H,6-7,9-10H2,1-3H3,(H,20,21)/t12-,15-/m0/s1
InChIKeyXKQSJNSDIKNZIN-WFASDCNBSA-N
XLogP4.09
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,5R)-3,3,5-trimethyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexan-1-ol?
The IUPAC name of cis-(1S,5R)-3,3,5-trimethyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexan-1-ol (CID 70687372) is cis-(1S,5R)-3,3,5-trimethyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1S,5R)-3,3,5-trimethyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexan-1-ol?
The canonical SMILES for cis-(1S,5R)-3,3,5-trimethyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexan-1-ol is CC1(C)C[C@H](O)C[C@](C)(CNc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of cis-(1S,5R)-3,3,5-trimethyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexan-1-ol?
The InChIKey is XKQSJNSDIKNZIN-WFASDCNBSA-N. The full InChI is InChI=1S/C16H23F3N2O/c1-14(2)6-12(22)7-15(3,9-14)10-21-13-5-4-11(8-20-13)16(17,18)19/h4-5,8,12,22H,6-7,9-10H2,1-3H3,(H,20,21)/t12-,15-/m0/s1.
What are the key properties of cis-(1S,5R)-3,3,5-trimethyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexan-1-ol?
cis-(1S,5R)-3,3,5-trimethyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexan-1-ol has a molecular weight of 316.37 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,5R)-3,3,5-trimethyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 70687372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).