2-[4-[[(2-phenyltriazol-4-yl)methylamino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C24H26F3N5O — CID 150057243

IUPAC2-[4-[[(2-phenyltriazol-4-yl)methylamino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESNC(=O)c1cc(C(F)(F)F)ccc1C1CCC(CNCc2cnn(-c3ccccc3)n2)CC1
InChIInChI=1S/C24H26F3N5O/c25-24(26,27)18-10-11-21(22(12-18)23(28)33)17-8-6-16(7-9-17)13-29-14-19-15-30-32(31-19)20-4-2-1-3-5-20/h1-5,10-12,15-17,29H,6-9,13-14H2,(H2,28,33)
InChIKeyDMODQWHMSKUKJR-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.45
Rot. Bonds7

About 2-[4-[[(2-phenyltriazol-4-yl)methylamino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-[4-[[(2-phenyltriazol-4-yl)methylamino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 150057243) has the molecular formula C24H26F3N5O and a molecular weight of 457.50 g/mol. Its IUPAC name is 2-[4-[[(2-phenyltriazol-4-yl)methylamino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[4-[[(2-phenyltriazol-4-yl)methylamino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID150057243
Molecular FormulaC24H26F3N5O
Molecular Weight457.50 g/mol
Exact Mass457.21
IUPAC Name2-[4-[[(2-phenyltriazol-4-yl)methylamino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESNC(=O)c1cc(C(F)(F)F)ccc1C1CCC(CNCc2cnn(-c3ccccc3)n2)CC1
InChIInChI=1S/C24H26F3N5O/c25-24(26,27)18-10-11-21(22(12-18)23(28)33)17-8-6-16(7-9-17)13-29-14-19-15-30-32(31-19)20-4-2-1-3-5-20/h1-5,10-12,15-17,29H,6-9,13-14H2,(H2,28,33)
InChIKeyDMODQWHMSKUKJR-UHFFFAOYSA-N
XLogP4.45
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-phenyltriazol-4-yl)methylamino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-[4-[[(2-phenyltriazol-4-yl)methylamino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 150057243) is 2-[4-[[(2-phenyltriazol-4-yl)methylamino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[4-[[(2-phenyltriazol-4-yl)methylamino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[4-[[(2-phenyltriazol-4-yl)methylamino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is NC(=O)c1cc(C(F)(F)F)ccc1C1CCC(CNCc2cnn(-c3ccccc3)n2)CC1.
What is the InChIKey of 2-[4-[[(2-phenyltriazol-4-yl)methylamino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is DMODQWHMSKUKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O/c25-24(26,27)18-10-11-21(22(12-18)23(28)33)17-8-6-16(7-9-17)13-29-14-19-15-30-32(31-19)20-4-2-1-3-5-20/h1-5,10-12,15-17,29H,6-9,13-14H2,(H2,28,33).
What are the key properties of 2-[4-[[(2-phenyltriazol-4-yl)methylamino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-[4-[[(2-phenyltriazol-4-yl)methylamino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 457.50 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-phenyltriazol-4-yl)methylamino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 150057243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).