N-[[5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methyl]-N-ethylethanamine

C30H37F6NO3 — CID 87747733

IUPACN-[[5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)CC1CCC([C@@H]2CCO[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2c2ccccc2)O1
InChIInChI=1S/C30H37F6NO3/c1-4-37(5-2)18-24-11-12-26(40-24)25-13-14-38-28(27(25)20-9-7-6-8-10-20)39-19(3)21-15-22(29(31,32)33)17-23(16-21)30(34,35)36/h6-10,15-17,19,24-28H,4-5,11-14,18H2,1-3H3/t19-,24?,25+,26?,27?,28-/m1/s1
InChIKeyYGJSRGYTVMWUPD-YZFBSAKFSA-N
MW573.62 g/mol
LogP7.84
Rot. Bonds9

About N-[[5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methyl]-N-ethylethanamine

N-[[5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methyl]-N-ethylethanamine (PubChem CID 87747733) has the molecular formula C30H37F6NO3 and a molecular weight of 573.62 g/mol. Its IUPAC name is N-[[5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methyl]-N-ethylethanamine
PubChem CID87747733
Molecular FormulaC30H37F6NO3
Molecular Weight573.62 g/mol
Exact Mass573.27
IUPAC NameN-[[5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)CC1CCC([C@@H]2CCO[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2c2ccccc2)O1
InChIInChI=1S/C30H37F6NO3/c1-4-37(5-2)18-24-11-12-26(40-24)25-13-14-38-28(27(25)20-9-7-6-8-10-20)39-19(3)21-15-22(29(31,32)33)17-23(16-21)30(34,35)36/h6-10,15-17,19,24-28H,4-5,11-14,18H2,1-3H3/t19-,24?,25+,26?,27?,28-/m1/s1
InChIKeyYGJSRGYTVMWUPD-YZFBSAKFSA-N
XLogP7.84
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[[5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methyl]-N-ethylethanamine with MolForge

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Related Compounds

N-benzyl-1-[(2S)-5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methanamine
CID 87748855
(2R)-2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-1-methylazetidine
CID 10005676
(3S)-3-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]thiomorpholine
CID 87747776
4-(azidomethyl)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane
CID 85046351
3-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-4-methyl-1,4-thiazinane 1,1-dioxide
CID 87991555
(2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-isocyanato-3-phenyloxane
CID 57130745
2-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-1H-imidazole
CID 18419669
2-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-1H-imidazole
CID 18419663
ethyl 1-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]piperidine-4-carboxylate
CID 18419690
(3R)-1-[[(3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-3-methylpiperidin-1-ium-3-carboxylate
CID 140695122
(3aR,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole
CID 11634310
1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-oxidopiperazin-1-ium;hydrochloride
CID 87979537

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methyl]-N-ethylethanamine (CID 87747733) is N-[[5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methyl]-N-ethylethanamine is CCN(CC)CC1CCC([C@@H]2CCO[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2c2ccccc2)O1.
What is the InChIKey of N-[[5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methyl]-N-ethylethanamine?
The InChIKey is YGJSRGYTVMWUPD-YZFBSAKFSA-N. The full InChI is InChI=1S/C30H37F6NO3/c1-4-37(5-2)18-24-11-12-26(40-24)25-13-14-38-28(27(25)20-9-7-6-8-10-20)39-19(3)21-15-22(29(31,32)33)17-23(16-21)30(34,35)36/h6-10,15-17,19,24-28H,4-5,11-14,18H2,1-3H3/t19-,24?,25+,26?,27?,28-/m1/s1.
What are the key properties of N-[[5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methyl]-N-ethylethanamine?
N-[[5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methyl]-N-ethylethanamine has a molecular weight of 573.62 g/mol, XLogP of 7.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methyl]-N-ethylethanamine is sourced from PubChem (CID 87747733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).