4-chloro-N-[2-methoxy-3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide

C25H22ClF3N6O3 — CID 25169984

IUPAC4-chloro-N-[2-methoxy-3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide
SMILESCNCc1cc(C(F)(F)F)cc(NC(=O)c2ccc(Cl)c(-n3cc(-c4cncc(OC)c4)nn3)c2)c1OC
InChIInChI=1S/C25H22ClF3N6O3/c1-30-10-16-6-17(25(27,28)29)9-20(23(16)38-3)32-24(36)14-4-5-19(26)22(8-14)35-13-21(33-34-35)15-7-18(37-2)12-31-11-15/h4-9,11-13,30H,10H2,1-3H3,(H,32,36)
InChIKeyIZSZGQGUESWKIM-UHFFFAOYSA-N
MW546.94 g/mol
LogP4.99
Rot. Bonds8

About 4-chloro-N-[2-methoxy-3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide

4-chloro-N-[2-methoxy-3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide (PubChem CID 25169984) has the molecular formula C25H22ClF3N6O3 and a molecular weight of 546.94 g/mol. Its IUPAC name is 4-chloro-N-[2-methoxy-3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-methoxy-3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide
PubChem CID25169984
Molecular FormulaC25H22ClF3N6O3
Molecular Weight546.94 g/mol
Exact Mass546.14
IUPAC Name4-chloro-N-[2-methoxy-3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide
SMILESCNCc1cc(C(F)(F)F)cc(NC(=O)c2ccc(Cl)c(-n3cc(-c4cncc(OC)c4)nn3)c2)c1OC
InChIInChI=1S/C25H22ClF3N6O3/c1-30-10-16-6-17(25(27,28)29)9-20(23(16)38-3)32-24(36)14-4-5-19(26)22(8-14)35-13-21(33-34-35)15-7-18(37-2)12-31-11-15/h4-9,11-13,30H,10H2,1-3H3,(H,32,36)
InChIKeyIZSZGQGUESWKIM-UHFFFAOYSA-N
XLogP4.99
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.94
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-methoxy-3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide?
The IUPAC name of 4-chloro-N-[2-methoxy-3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide (CID 25169984) is 4-chloro-N-[2-methoxy-3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-methoxy-3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide?
The canonical SMILES for 4-chloro-N-[2-methoxy-3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide is CNCc1cc(C(F)(F)F)cc(NC(=O)c2ccc(Cl)c(-n3cc(-c4cncc(OC)c4)nn3)c2)c1OC.
What is the InChIKey of 4-chloro-N-[2-methoxy-3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide?
The InChIKey is IZSZGQGUESWKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N6O3/c1-30-10-16-6-17(25(27,28)29)9-20(23(16)38-3)32-24(36)14-4-5-19(26)22(8-14)35-13-21(33-34-35)15-7-18(37-2)12-31-11-15/h4-9,11-13,30H,10H2,1-3H3,(H,32,36).
What are the key properties of 4-chloro-N-[2-methoxy-3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide?
4-chloro-N-[2-methoxy-3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide has a molecular weight of 546.94 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-methoxy-3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide is sourced from PubChem (CID 25169984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).