N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine

C27H30F9N7 — CID 24954217

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine
SMILESCCC(NC1CCCCC1)c1ncc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C27H30F9N7/c1-3-22(38-21-7-5-4-6-8-21)23-17(11-20(13-37-23)27(34,35)36)15-43(24-39-41-42(2)40-24)14-16-9-18(25(28,29)30)12-19(10-16)26(31,32)33/h9-13,21-22,38H,3-8,14-15H2,1-2H3
InChIKeyVRHVOBCNDDDXNR-UHFFFAOYSA-N
MW623.57 g/mol
LogP7.24
Rot. Bonds9

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 24954217) has the molecular formula C27H30F9N7 and a molecular weight of 623.57 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine
PubChem CID24954217
Molecular FormulaC27H30F9N7
Molecular Weight623.57 g/mol
Exact Mass623.24
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine
SMILESCCC(NC1CCCCC1)c1ncc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C27H30F9N7/c1-3-22(38-21-7-5-4-6-8-21)23-17(11-20(13-37-23)27(34,35)36)15-43(24-39-41-42(2)40-24)14-16-9-18(25(28,29)30)12-19(10-16)26(31,32)33/h9-13,21-22,38H,3-8,14-15H2,1-2H3
InChIKeyVRHVOBCNDDDXNR-UHFFFAOYSA-N
XLogP7.24
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.57
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine (CID 24954217) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine is CCC(NC1CCCCC1)c1ncc(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-[1-(cyclohexylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine?
The InChIKey is VRHVOBCNDDDXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F9N7/c1-3-22(38-21-7-5-4-6-8-21)23-17(11-20(13-37-23)27(34,35)36)15-43(24-39-41-42(2)40-24)14-16-9-18(25(28,29)30)12-19(10-16)26(31,32)33/h9-13,21-22,38H,3-8,14-15H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 623.57 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 24954217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).