N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1S)-1-methoxy-2-phenylethyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

C28H24F9N5O — CID 24853307

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1S)-1-methoxy-2-phenylethyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILESCO[C@@H](Cc1ccccc1)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C28H24F9N5O/c1-41-39-25(38-40-41)42(15-18-10-21(27(32,33)34)14-22(11-18)28(35,36)37)16-19-13-20(26(29,30)31)8-9-23(19)24(43-2)12-17-6-4-3-5-7-17/h3-11,13-14,24H,12,15-16H2,1-2H3/t24-/m0/s1
InChIKeyVHJWHKRTPANOHS-DEOSSOPVSA-N
MW617.52 g/mol
LogP7.40
Rot. Bonds9

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1S)-1-methoxy-2-phenylethyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1S)-1-methoxy-2-phenylethyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 24853307) has the molecular formula C28H24F9N5O and a molecular weight of 617.52 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1S)-1-methoxy-2-phenylethyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1S)-1-methoxy-2-phenylethyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
PubChem CID24853307
Molecular FormulaC28H24F9N5O
Molecular Weight617.52 g/mol
Exact Mass617.18
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1S)-1-methoxy-2-phenylethyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILESCO[C@@H](Cc1ccccc1)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C28H24F9N5O/c1-41-39-25(38-40-41)42(15-18-10-21(27(32,33)34)14-22(11-18)28(35,36)37)16-19-13-20(26(29,30)31)8-9-23(19)24(43-2)12-17-6-4-3-5-7-17/h3-11,13-14,24H,12,15-16H2,1-2H3/t24-/m0/s1
InChIKeyVHJWHKRTPANOHS-DEOSSOPVSA-N
XLogP7.40
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.52
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1S)-1-methoxy-2-phenylethyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1S)-1-methoxy-2-phenylethyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 24853307) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1S)-1-methoxy-2-phenylethyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1S)-1-methoxy-2-phenylethyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1S)-1-methoxy-2-phenylethyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is CO[C@@H](Cc1ccccc1)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1S)-1-methoxy-2-phenylethyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The InChIKey is VHJWHKRTPANOHS-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H24F9N5O/c1-41-39-25(38-40-41)42(15-18-10-21(27(32,33)34)14-22(11-18)28(35,36)37)16-19-13-20(26(29,30)31)8-9-23(19)24(43-2)12-17-6-4-3-5-7-17/h3-11,13-14,24H,12,15-16H2,1-2H3/t24-/m0/s1.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1S)-1-methoxy-2-phenylethyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1S)-1-methoxy-2-phenylethyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 617.52 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1S)-1-methoxy-2-phenylethyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 24853307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).