3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-1,1-diphenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine

C28H26F6N4O — CID 18986182

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-1,1-diphenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine
SMILESCN(Cc1ncn[nH]1)C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26F6N4O/c1-38(15-25-35-18-36-37-25)24(26(20-8-4-2-5-9-20)21-10-6-3-7-11-21)17-39-16-19-12-22(27(29,30)31)14-23(13-19)28(32,33)34/h2-14,18,24,26H,15-17H2,1H3,(H,35,36,37)
InChIKeyDKFUFFYZSMQDIF-UHFFFAOYSA-N
MW548.53 g/mol
LogP6.69
Rot. Bonds10

About 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-1,1-diphenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine

3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-1,1-diphenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine (PubChem CID 18986182) has the molecular formula C28H26F6N4O and a molecular weight of 548.53 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-1,1-diphenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-1,1-diphenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine
PubChem CID18986182
Molecular FormulaC28H26F6N4O
Molecular Weight548.53 g/mol
Exact Mass548.20
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-1,1-diphenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine
SMILESCN(Cc1ncn[nH]1)C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26F6N4O/c1-38(15-25-35-18-36-37-25)24(26(20-8-4-2-5-9-20)21-10-6-3-7-11-21)17-39-16-19-12-22(27(29,30)31)14-23(13-19)28(32,33)34/h2-14,18,24,26H,15-17H2,1H3,(H,35,36,37)
InChIKeyDKFUFFYZSMQDIF-UHFFFAOYSA-N
XLogP6.69
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.53
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-1,1-diphenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-1,1-diphenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine (CID 18986182) is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-1,1-diphenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-1,1-diphenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-1,1-diphenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine is CN(Cc1ncn[nH]1)C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-1,1-diphenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine?
The InChIKey is DKFUFFYZSMQDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N4O/c1-38(15-25-35-18-36-37-25)24(26(20-8-4-2-5-9-20)21-10-6-3-7-11-21)17-39-16-19-12-22(27(29,30)31)14-23(13-19)28(32,33)34/h2-14,18,24,26H,15-17H2,1H3,(H,35,36,37).
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-1,1-diphenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine?
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-1,1-diphenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine has a molecular weight of 548.53 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-1,1-diphenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine is sourced from PubChem (CID 18986182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).