5-[[(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-2-methyltetrazole

C24H24F6N4O2 — CID 87972673

IUPAC5-[[(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-2-methyltetrazole
SMILESC[C@@H](O[C@H]1COC[C@@H](Cc2nnn(C)n2)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H24F6N4O2/c1-14(16-8-18(23(25,26)27)11-19(9-16)24(28,29)30)36-20-13-35-12-17(10-21-31-33-34(2)32-21)22(20)15-6-4-3-5-7-15/h3-9,11,14,17,20,22H,10,12-13H2,1-2H3/t14-,17-,20+,22?/m1/s1
InChIKeyQALBCEOXXHKVPE-SSHOQMIRSA-N
MW514.47 g/mol
LogP5.37
Rot. Bonds6

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

5-[[(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-2-methyltetrazole (PubChem CID 87972673) has the molecular formula C24H24F6N4O2 and a molecular weight of 514.47 g/mol. Its IUPAC name is 5-[[(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-2-methyltetrazole.

Molecular Properties

Compound Name5-[[(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-2-methyltetrazole
PubChem CID87972673
Molecular FormulaC24H24F6N4O2
Molecular Weight514.47 g/mol
Exact Mass514.18
IUPAC Name5-[[(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-2-methyltetrazole
SMILESC[C@@H](O[C@H]1COC[C@@H](Cc2nnn(C)n2)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H24F6N4O2/c1-14(16-8-18(23(25,26)27)11-19(9-16)24(28,29)30)36-20-13-35-12-17(10-21-31-33-34(2)32-21)22(20)15-6-4-3-5-7-15/h3-9,11,14,17,20,22H,10,12-13H2,1-2H3/t14-,17-,20+,22?/m1/s1
InChIKeyQALBCEOXXHKVPE-SSHOQMIRSA-N
XLogP5.37
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.47
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-2-methyltetrazole?
The IUPAC name of 5-[[(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-2-methyltetrazole (CID 87972673) is 5-[[(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-2-methyltetrazole.
What is the SMILES notation for 5-[[(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-2-methyltetrazole?
The canonical SMILES for 5-[[(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-2-methyltetrazole is C[C@@H](O[C@H]1COC[C@@H](Cc2nnn(C)n2)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[[(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-2-methyltetrazole?
The InChIKey is QALBCEOXXHKVPE-SSHOQMIRSA-N. The full InChI is InChI=1S/C24H24F6N4O2/c1-14(16-8-18(23(25,26)27)11-19(9-16)24(28,29)30)36-20-13-35-12-17(10-21-31-33-34(2)32-21)22(20)15-6-4-3-5-7-15/h3-9,11,14,17,20,22H,10,12-13H2,1-2H3/t14-,17-,20+,22?/m1/s1.
What are the key properties of 5-[[(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-2-methyltetrazole?
5-[[(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-2-methyltetrazole has a molecular weight of 514.47 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-2-methyltetrazole is sourced from PubChem (CID 87972673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).