2-chloro-N-[4-[[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C19H23ClF3N5O2 — CID 59186857

IUPAC2-chloro-N-[4-[[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCOCc1nc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n[nH]1
InChIInChI=1S/C19H23ClF3N5O2/c1-30-10-16-26-18(28-27-16)24-9-11-2-5-13(6-3-11)25-17(29)14-8-12(19(21,22)23)4-7-15(14)20/h4,7-8,11,13H,2-3,5-6,9-10H2,1H3,(H,25,29)(H2,24,26,27,28)
InChIKeyBCRGTOWLTLDMBJ-UHFFFAOYSA-N
MW445.87 g/mol
LogP4.02
Rot. Bonds7

About 2-chloro-N-[4-[[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 59186857) has the molecular formula C19H23ClF3N5O2 and a molecular weight of 445.87 g/mol. Its IUPAC name is 2-chloro-N-[4-[[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID59186857
Molecular FormulaC19H23ClF3N5O2
Molecular Weight445.87 g/mol
Exact Mass445.15
IUPAC Name2-chloro-N-[4-[[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCOCc1nc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n[nH]1
InChIInChI=1S/C19H23ClF3N5O2/c1-30-10-16-26-18(28-27-16)24-9-11-2-5-13(6-3-11)25-17(29)14-8-12(19(21,22)23)4-7-15(14)20/h4,7-8,11,13H,2-3,5-6,9-10H2,1H3,(H,25,29)(H2,24,26,27,28)
InChIKeyBCRGTOWLTLDMBJ-UHFFFAOYSA-N
XLogP4.02
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 59186857) is 2-chloro-N-[4-[[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is COCc1nc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n[nH]1.
What is the InChIKey of 2-chloro-N-[4-[[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is BCRGTOWLTLDMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF3N5O2/c1-30-10-16-26-18(28-27-16)24-9-11-2-5-13(6-3-11)25-17(29)14-8-12(19(21,22)23)4-7-15(14)20/h4,7-8,11,13H,2-3,5-6,9-10H2,1H3,(H,25,29)(H2,24,26,27,28).
What are the key properties of 2-chloro-N-[4-[[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 445.87 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 59186857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).