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

C27H26F9N5O — CID 58968675

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[dicyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILESCOC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)(C1CC1)C1CC1
InChIInChI=1S/C27H26F9N5O/c1-40-38-23(37-39-40)41(13-15-9-20(26(31,32)33)12-21(10-15)27(34,35)36)14-16-11-19(25(28,29)30)7-8-22(16)24(42-2,17-3-4-17)18-5-6-18/h7-12,17-18H,3-6,13-14H2,1-2H3
InChIKeyMTYLYMVDDYJVNU-UHFFFAOYSA-N
MW607.52 g/mol
LogP7.14
Rot. Bonds9

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[dicyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 58968675) has the molecular formula C27H26F9N5O and a molecular weight of 607.52 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[dicyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[dicyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
PubChem CID58968675
Molecular FormulaC27H26F9N5O
Molecular Weight607.52 g/mol
Exact Mass607.20
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[dicyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILESCOC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)(C1CC1)C1CC1
InChIInChI=1S/C27H26F9N5O/c1-40-38-23(37-39-40)41(13-15-9-20(26(31,32)33)12-21(10-15)27(34,35)36)14-16-11-19(25(28,29)30)7-8-22(16)24(42-2,17-3-4-17)18-5-6-18/h7-12,17-18H,3-6,13-14H2,1-2H3
InChIKeyMTYLYMVDDYJVNU-UHFFFAOYSA-N
XLogP7.14
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.52
LogP ≤ 57.14
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-[dicyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[dicyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 58968675) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[dicyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[dicyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[dicyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is COC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)(C1CC1)C1CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[dicyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The InChIKey is MTYLYMVDDYJVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F9N5O/c1-40-38-23(37-39-40)41(13-15-9-20(26(31,32)33)12-21(10-15)27(34,35)36)14-16-11-19(25(28,29)30)7-8-22(16)24(42-2,17-3-4-17)18-5-6-18/h7-12,17-18H,3-6,13-14H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[dicyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[dicyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 607.52 g/mol, XLogP of 7.14, 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-[dicyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 58968675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).