N-[(4-fluorophenyl)methyl]-4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide

C32H26F4N6O4 — CID 54772177

IUPACN-[(4-fluorophenyl)methyl]-4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4OC(F)(F)F)nn3c2)cc1
InChIInChI=1S/C32H26F4N6O4/c33-25-9-1-20(2-10-25)18-37-29(43)22-5-3-21(4-6-22)24-8-12-28-39-31(40-42(28)19-24)38-26-11-7-23(17-27(26)46-32(34,35)36)30(44)41-13-15-45-16-14-41/h1-12,17,19H,13-16,18H2,(H,37,43)(H,38,40)
InChIKeyMHZKNYOVTVAKCH-UHFFFAOYSA-N
MW634.59 g/mol
LogP5.58
Rot. Bonds8

About N-[(4-fluorophenyl)methyl]-4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide

N-[(4-fluorophenyl)methyl]-4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide (PubChem CID 54772177) has the molecular formula C32H26F4N6O4 and a molecular weight of 634.59 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
PubChem CID54772177
Molecular FormulaC32H26F4N6O4
Molecular Weight634.59 g/mol
Exact Mass634.20
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4OC(F)(F)F)nn3c2)cc1
InChIInChI=1S/C32H26F4N6O4/c33-25-9-1-20(2-10-25)18-37-29(43)22-5-3-21(4-6-22)24-8-12-28-39-31(40-42(28)19-24)38-26-11-7-23(17-27(26)46-32(34,35)36)30(44)41-13-15-45-16-14-41/h1-12,17,19H,13-16,18H2,(H,37,43)(H,38,40)
InChIKeyMHZKNYOVTVAKCH-UHFFFAOYSA-N
XLogP5.58
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.59
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide (CID 54772177) is N-[(4-fluorophenyl)methyl]-4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide is O=C(NCc1ccc(F)cc1)c1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4OC(F)(F)F)nn3c2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
The InChIKey is MHZKNYOVTVAKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F4N6O4/c33-25-9-1-20(2-10-25)18-37-29(43)22-5-3-21(4-6-22)24-8-12-28-39-31(40-42(28)19-24)38-26-11-7-23(17-27(26)46-32(34,35)36)30(44)41-13-15-45-16-14-41/h1-12,17,19H,13-16,18H2,(H,37,43)(H,38,40).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
N-[(4-fluorophenyl)methyl]-4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide has a molecular weight of 634.59 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[2-[4-(morpholine-4-carbonyl)-2-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide is sourced from PubChem (CID 54772177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).