cis-(1R,2S)-5-[[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]methylamino]cycloheptane-1,2-diol

C16H24F3N3O2 — CID 154779429

IUPACcis-(1R,2S)-5-[[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]methylamino]cycloheptane-1,2-diol
SMILESCN(C)c1nc(C(F)(F)F)ccc1CNC1CC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C16H24F3N3O2/c1-22(2)15-10(3-8-14(21-15)16(17,18)19)9-20-11-4-6-12(23)13(24)7-5-11/h3,8,11-13,20,23-24H,4-7,9H2,1-2H3/t11?,12-,13+
InChIKeyQPSJQTXEVCQCIS-YHWZYXNKSA-N
MW347.38 g/mol
LogP1.92
Rot. Bonds4

About cis-(1R,2S)-5-[[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]methylamino]cycloheptane-1,2-diol

cis-(1R,2S)-5-[[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]methylamino]cycloheptane-1,2-diol (PubChem CID 154779429) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is cis-(1R,2S)-5-[[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]methylamino]cycloheptane-1,2-diol.

Molecular Properties

Compound Namecis-(1R,2S)-5-[[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]methylamino]cycloheptane-1,2-diol
PubChem CID154779429
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Namecis-(1R,2S)-5-[[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]methylamino]cycloheptane-1,2-diol
SMILESCN(C)c1nc(C(F)(F)F)ccc1CNC1CC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C16H24F3N3O2/c1-22(2)15-10(3-8-14(21-15)16(17,18)19)9-20-11-4-6-12(23)13(24)7-5-11/h3,8,11-13,20,23-24H,4-7,9H2,1-2H3/t11?,12-,13+
InChIKeyQPSJQTXEVCQCIS-YHWZYXNKSA-N
XLogP1.92
TPSA68.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze cis-(1R,2S)-5-[[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]methylamino]cycloheptane-1,2-diol with MolForge

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Related Compounds

3-[[[5-(difluoromethyl)-3-pyridinyl]amino]methyl]-N,N-dimethyl-6-(trifluoromethyl)pyridin-2-amine
CID 167753173
4-[(cyclopropylamino)methyl]-N,N-dimethylquinolin-2-amine
CID 62279811
N-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methyl]cyclopropanamine
CID 165476052
2-[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-N,N-dimethylacetamide
CID 79869188
N,N-dimethyl-3-[(oxan-4-ylamino)methyl]pyridin-2-amine
CID 29153314
3-(aminomethyl)-N-methyl-N-(oxan-4-ylmethyl)-6-(trifluoromethyl)pyridin-2-amine
CID 79873857
N-cyclopropyl-3-[(cyclopropylamino)methyl]-N-methylquinolin-2-amine
CID 43281662
4-N,4-N-dimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]quinazoline-2,4-diamine;methane
CID 158892668
4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)-3-(trifluoromethyl)aniline
CID 115986246
N-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]cyclopropanamine
CID 66441057
3-[(cyclopropylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)pyridin-4-amine
CID 81246500
3-[(cyclopropylamino)methyl]-N-methyl-N-propan-2-ylpyridin-2-amine
CID 62284786

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-5-[[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]methylamino]cycloheptane-1,2-diol?
The IUPAC name of cis-(1R,2S)-5-[[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]methylamino]cycloheptane-1,2-diol (CID 154779429) is cis-(1R,2S)-5-[[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]methylamino]cycloheptane-1,2-diol.
What is the SMILES notation for cis-(1R,2S)-5-[[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]methylamino]cycloheptane-1,2-diol?
The canonical SMILES for cis-(1R,2S)-5-[[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]methylamino]cycloheptane-1,2-diol is CN(C)c1nc(C(F)(F)F)ccc1CNC1CC[C@@H](O)[C@@H](O)CC1.
What is the InChIKey of cis-(1R,2S)-5-[[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]methylamino]cycloheptane-1,2-diol?
The InChIKey is QPSJQTXEVCQCIS-YHWZYXNKSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-22(2)15-10(3-8-14(21-15)16(17,18)19)9-20-11-4-6-12(23)13(24)7-5-11/h3,8,11-13,20,23-24H,4-7,9H2,1-2H3/t11?,12-,13+.
What are the key properties of cis-(1R,2S)-5-[[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]methylamino]cycloheptane-1,2-diol?
cis-(1R,2S)-5-[[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]methylamino]cycloheptane-1,2-diol has a molecular weight of 347.38 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-5-[[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]methylamino]cycloheptane-1,2-diol is sourced from PubChem (CID 154779429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).