1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxamide

C28H30F9N7O — CID 58966542

IUPAC1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxamide
SMILESCCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCCC(C(N)=O)C1
InChIInChI=1S/C28H30F9N7O/c1-3-23(43-8-4-5-17(14-43)24(38)45)22-7-6-19(26(29,30)31)11-18(22)15-44(25-39-41-42(2)40-25)13-16-9-20(27(32,33)34)12-21(10-16)28(35,36)37/h6-7,9-12,17,23H,3-5,8,13-15H2,1-2H3,(H2,38,45)
InChIKeyHBIBGOLSJSXNEJ-UHFFFAOYSA-N
MW651.58 g/mol
LogP6.12
Rot. Bonds9

About 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxamide

1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxamide (PubChem CID 58966542) has the molecular formula C28H30F9N7O and a molecular weight of 651.58 g/mol. Its IUPAC name is 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxamide
PubChem CID58966542
Molecular FormulaC28H30F9N7O
Molecular Weight651.58 g/mol
Exact Mass651.24
IUPAC Name1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxamide
SMILESCCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCCC(C(N)=O)C1
InChIInChI=1S/C28H30F9N7O/c1-3-23(43-8-4-5-17(14-43)24(38)45)22-7-6-19(26(29,30)31)11-18(22)15-44(25-39-41-42(2)40-25)13-16-9-20(27(32,33)34)12-21(10-16)28(35,36)37/h6-7,9-12,17,23H,3-5,8,13-15H2,1-2H3,(H2,38,45)
InChIKeyHBIBGOLSJSXNEJ-UHFFFAOYSA-N
XLogP6.12
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.58
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxamide?
The IUPAC name of 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxamide (CID 58966542) is 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxamide is CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCCC(C(N)=O)C1.
What is the InChIKey of 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxamide?
The InChIKey is HBIBGOLSJSXNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F9N7O/c1-3-23(43-8-4-5-17(14-43)24(38)45)22-7-6-19(26(29,30)31)11-18(22)15-44(25-39-41-42(2)40-25)13-16-9-20(27(32,33)34)12-21(10-16)28(35,36)37/h6-7,9-12,17,23H,3-5,8,13-15H2,1-2H3,(H2,38,45).
What are the key properties of 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxamide?
1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxamide has a molecular weight of 651.58 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 58966542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).