cis-(1R,2S)-4-[(propan-2-ylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;dihydrochloride

C16H25Cl2F3N2O3 — CID 146119540

IUPACcis-(1R,2S)-4-[(propan-2-ylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;dihydrochloride
SMILESCC(C)NCC1(COc2ccc(C(F)(F)F)cn2)C[C@@H](O)[C@@H](O)C1.Cl.Cl
InChIInChI=1S/C16H23F3N2O3.2ClH/c1-10(2)21-8-15(5-12(22)13(23)6-15)9-24-14-4-3-11(7-20-14)16(17,18)19;;/h3-4,7,10,12-13,21-23H,5-6,8-9H2,1-2H3;2*1H/t12-,13+,15?;;
InChIKeyIMYGIXKOPDAJLM-GBLITRORSA-N
MW421.29 g/mol
LogP2.82
Rot. Bonds6

About cis-(1R,2S)-4-[(propan-2-ylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;dihydrochloride

cis-(1R,2S)-4-[(propan-2-ylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;dihydrochloride (PubChem CID 146119540) has the molecular formula C16H25Cl2F3N2O3 and a molecular weight of 421.29 g/mol. Its IUPAC name is cis-(1R,2S)-4-[(propan-2-ylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;dihydrochloride.

Molecular Properties

Compound Namecis-(1R,2S)-4-[(propan-2-ylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;dihydrochloride
PubChem CID146119540
Molecular FormulaC16H25Cl2F3N2O3
Molecular Weight421.29 g/mol
Exact Mass420.12
IUPAC Namecis-(1R,2S)-4-[(propan-2-ylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;dihydrochloride
SMILESCC(C)NCC1(COc2ccc(C(F)(F)F)cn2)C[C@@H](O)[C@@H](O)C1.Cl.Cl
InChIInChI=1S/C16H23F3N2O3.2ClH/c1-10(2)21-8-15(5-12(22)13(23)6-15)9-24-14-4-3-11(7-20-14)16(17,18)19;;/h3-4,7,10,12-13,21-23H,5-6,8-9H2,1-2H3;2*1H/t12-,13+,15?;;
InChIKeyIMYGIXKOPDAJLM-GBLITRORSA-N
XLogP2.82
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;trihydrochloride
CID 146119542
N-[[(3R,4S)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 75367863
2-[(3-fluoro-1-propan-2-ylazetidin-3-yl)methoxy]-5-(trifluoromethyl)pyridine
CID 166826439
2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)pyridine
CID 170977357
cis-(1S,2R)-4-(aminomethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]cyclopentane-1,2-diol
CID 77059082
2-(2-methylpentoxy)-5-(trifluoromethyl)pyridine
CID 162563286
2-[2-methyl-3-(3-methylcyclobutyl)propoxy]-5-(trifluoromethyl)pyridine
CID 142536166
(2R)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-amine
CID 97179058
5-(trifluoromethyl)-2-[3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]propoxy]pyridine
CID 57449137
1-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclobutan-1-ol
CID 115669125
2-methylsulfanyloxy-5-(trifluoromethyl)pyridine
CID 129204089
2-[(3S)-4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine
CID 157032703

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-4-[(propan-2-ylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;dihydrochloride?
The IUPAC name of cis-(1R,2S)-4-[(propan-2-ylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;dihydrochloride (CID 146119540) is cis-(1R,2S)-4-[(propan-2-ylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;dihydrochloride.
What is the SMILES notation for cis-(1R,2S)-4-[(propan-2-ylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;dihydrochloride?
The canonical SMILES for cis-(1R,2S)-4-[(propan-2-ylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;dihydrochloride is CC(C)NCC1(COc2ccc(C(F)(F)F)cn2)C[C@@H](O)[C@@H](O)C1.Cl.Cl.
What is the InChIKey of cis-(1R,2S)-4-[(propan-2-ylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;dihydrochloride?
The InChIKey is IMYGIXKOPDAJLM-GBLITRORSA-N. The full InChI is InChI=1S/C16H23F3N2O3.2ClH/c1-10(2)21-8-15(5-12(22)13(23)6-15)9-24-14-4-3-11(7-20-14)16(17,18)19;;/h3-4,7,10,12-13,21-23H,5-6,8-9H2,1-2H3;2*1H/t12-,13+,15?;;.
What are the key properties of cis-(1R,2S)-4-[(propan-2-ylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;dihydrochloride?
cis-(1R,2S)-4-[(propan-2-ylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;dihydrochloride has a molecular weight of 421.29 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-4-[(propan-2-ylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;dihydrochloride is sourced from PubChem (CID 146119540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).