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

C24H39F3N2O4 — CID 176815926

IUPACN-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCCCCOC[C@H]1OC[C@H](Nc2cc(C(F)(F)F)ccn2)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C24H39F3N2O4/c1-4-7-12-30-17-20-23(32-14-9-6-3)22(31-13-8-5-2)19(16-33-20)29-21-15-18(10-11-28-21)24(25,26)27/h10-11,15,19-20,22-23H,4-9,12-14,16-17H2,1-3H3,(H,28,29)/t19-,20+,22+,23-/m0/s1
InChIKeyDXIXXZWGEPMVNH-JVSAHFFESA-N
MW476.58 g/mol
LogP5.47
Rot. Bonds15

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

N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 176815926) has the molecular formula C24H39F3N2O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-4-(trifluoromethyl)pyridin-2-amine
PubChem CID176815926
Molecular FormulaC24H39F3N2O4
Molecular Weight476.58 g/mol
Exact Mass476.29
IUPAC NameN-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCCCCOC[C@H]1OC[C@H](Nc2cc(C(F)(F)F)ccn2)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C24H39F3N2O4/c1-4-7-12-30-17-20-23(32-14-9-6-3)22(31-13-8-5-2)19(16-33-20)29-21-15-18(10-11-28-21)24(25,26)27/h10-11,15,19-20,22-23H,4-9,12-14,16-17H2,1-3H3,(H,28,29)/t19-,20+,22+,23-/m0/s1
InChIKeyDXIXXZWGEPMVNH-JVSAHFFESA-N
XLogP5.47
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.47
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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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-4-(trifluoromethyl)pyridin-2-amine (CID 176815926) is N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-4-(trifluoromethyl)pyridin-2-amine is CCCCOC[C@H]1OC[C@H](Nc2cc(C(F)(F)F)ccn2)[C@@H](OCCCC)[C@H]1OCCCC.
What is the InChIKey of N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is DXIXXZWGEPMVNH-JVSAHFFESA-N. The full InChI is InChI=1S/C24H39F3N2O4/c1-4-7-12-30-17-20-23(32-14-9-6-3)22(31-13-8-5-2)19(16-33-20)29-21-15-18(10-11-28-21)24(25,26)27/h10-11,15,19-20,22-23H,4-9,12-14,16-17H2,1-3H3,(H,28,29)/t19-,20+,22+,23-/m0/s1.
What are the key properties of N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 476.58 g/mol, XLogP of 5.47, 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]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 176815926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).