cis-(1R,2S)-4-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol

C19H28F3N3O3 — CID 75367915

IUPACcis-(1R,2S)-4-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol
SMILESCN1CCC(NCC2(COc3ccc(C(F)(F)F)cn3)C[C@@H](O)[C@@H](O)C2)CC1
InChIInChI=1S/C19H28F3N3O3/c1-25-6-4-14(5-7-25)24-11-18(8-15(26)16(27)9-18)12-28-17-3-2-13(10-23-17)19(20,21)22/h2-3,10,14-16,24,26-27H,4-9,11-12H2,1H3/t15-,16+,18?
InChIKeyRESACUNWVQKWLR-BYICEURKSA-N
MW403.45 g/mol
LogP1.66
Rot. Bonds6

About cis-(1R,2S)-4-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol

cis-(1R,2S)-4-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol (PubChem CID 75367915) has the molecular formula C19H28F3N3O3 and a molecular weight of 403.45 g/mol. Its IUPAC name is cis-(1R,2S)-4-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Namecis-(1R,2S)-4-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol
PubChem CID75367915
Molecular FormulaC19H28F3N3O3
Molecular Weight403.45 g/mol
Exact Mass403.21
IUPAC Namecis-(1R,2S)-4-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol
SMILESCN1CCC(NCC2(COc3ccc(C(F)(F)F)cn3)C[C@@H](O)[C@@H](O)C2)CC1
InChIInChI=1S/C19H28F3N3O3/c1-25-6-4-14(5-7-25)24-11-18(8-15(26)16(27)9-18)12-28-17-3-2-13(10-23-17)19(20,21)22/h2-3,10,14-16,24,26-27H,4-9,11-12H2,1H3/t15-,16+,18?
InChIKeyRESACUNWVQKWLR-BYICEURKSA-N
XLogP1.66
TPSA77.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-4-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol?
The IUPAC name of cis-(1R,2S)-4-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol (CID 75367915) is cis-(1R,2S)-4-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol.
What is the SMILES notation for cis-(1R,2S)-4-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol?
The canonical SMILES for cis-(1R,2S)-4-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol is CN1CCC(NCC2(COc3ccc(C(F)(F)F)cn3)C[C@@H](O)[C@@H](O)C2)CC1.
What is the InChIKey of cis-(1R,2S)-4-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol?
The InChIKey is RESACUNWVQKWLR-BYICEURKSA-N. The full InChI is InChI=1S/C19H28F3N3O3/c1-25-6-4-14(5-7-25)24-11-18(8-15(26)16(27)9-18)12-28-17-3-2-13(10-23-17)19(20,21)22/h2-3,10,14-16,24,26-27H,4-9,11-12H2,1H3/t15-,16+,18?.
What are the key properties of cis-(1R,2S)-4-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol?
cis-(1R,2S)-4-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol has a molecular weight of 403.45 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-4-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 75367915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).