N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-5-fluoro-6-(trifluoromethyl)pyridin-2-amine

C24H38F4N2O4 — CID 171399985

IUPACN-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-5-fluoro-6-(trifluoromethyl)pyridin-2-amine
SMILESCCCCOC[C@H]1OC[C@H](Nc2ccc(F)c(C(F)(F)F)n2)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C24H38F4N2O4/c1-4-7-12-31-16-19-22(33-14-9-6-3)21(32-13-8-5-2)18(15-34-19)29-20-11-10-17(25)23(30-20)24(26,27)28/h10-11,18-19,21-22H,4-9,12-16H2,1-3H3,(H,29,30)/t18-,19+,21+,22-/m0/s1
InChIKeyFLWNPNZUQYWNAQ-PSBKLILYSA-N
MW494.57 g/mol
LogP5.61
Rot. Bonds15

About N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-5-fluoro-6-(trifluoromethyl)pyridin-2-amine

N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-5-fluoro-6-(trifluoromethyl)pyridin-2-amine (PubChem CID 171399985) has the molecular formula C24H38F4N2O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-5-fluoro-6-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-5-fluoro-6-(trifluoromethyl)pyridin-2-amine
PubChem CID171399985
Molecular FormulaC24H38F4N2O4
Molecular Weight494.57 g/mol
Exact Mass494.28
IUPAC NameN-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-5-fluoro-6-(trifluoromethyl)pyridin-2-amine
SMILESCCCCOC[C@H]1OC[C@H](Nc2ccc(F)c(C(F)(F)F)n2)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C24H38F4N2O4/c1-4-7-12-31-16-19-22(33-14-9-6-3)21(32-13-8-5-2)18(15-34-19)29-20-11-10-17(25)23(30-20)24(26,27)28/h10-11,18-19,21-22H,4-9,12-16H2,1-3H3,(H,29,30)/t18-,19+,21+,22-/m0/s1
InChIKeyFLWNPNZUQYWNAQ-PSBKLILYSA-N
XLogP5.61
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5R,6R)-5-[(6-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 156818522
(2R,3R,4R,5R,6S)-5-[(6-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 167408457
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 167408673
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 167408811
N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)pyridin-2-amine
CID 61779331
N-((6,6-dimethyl-1,4-dioxan-2-yl)methyl)-3,6-difluoropyridin-2-amine
CID 67043237
N-((5,5-Dimethyl-1,4-dioxan-2-yl)methyl)-3,6-difluoropyridin-2-amine
CID 67043255
(2R,3R,4R,5S)-5-[(6-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 166975288
(2R,3R,4R,6R)-5-[(6-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 166975434
(2R,3R,4R,5R)-5-[(6-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 166975541
(2R,3R,4R,5S)-5-[[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 167221556
(2R,3R,4R,5S)-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 167221791

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-5-fluoro-6-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-5-fluoro-6-(trifluoromethyl)pyridin-2-amine (CID 171399985) is N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-5-fluoro-6-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-5-fluoro-6-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-5-fluoro-6-(trifluoromethyl)pyridin-2-amine is CCCCOC[C@H]1OC[C@H](Nc2ccc(F)c(C(F)(F)F)n2)[C@@H](OCCCC)[C@H]1OCCCC.
What is the InChIKey of N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-5-fluoro-6-(trifluoromethyl)pyridin-2-amine?
The InChIKey is FLWNPNZUQYWNAQ-PSBKLILYSA-N. The full InChI is InChI=1S/C24H38F4N2O4/c1-4-7-12-31-16-19-22(33-14-9-6-3)21(32-13-8-5-2)18(15-34-19)29-20-11-10-17(25)23(30-20)24(26,27)28/h10-11,18-19,21-22H,4-9,12-16H2,1-3H3,(H,29,30)/t18-,19+,21+,22-/m0/s1.
What are the key properties of N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-5-fluoro-6-(trifluoromethyl)pyridin-2-amine?
N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-5-fluoro-6-(trifluoromethyl)pyridin-2-amine has a molecular weight of 494.57 g/mol, XLogP of 5.61, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-5-fluoro-6-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 171399985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).