N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-phenoxybenzamide

C21H14ClF3N4O2 — CID 16567587

IUPACN-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-phenoxybenzamide
SMILESO=C(NCc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H14ClF3N4O2/c22-17-10-14(21(23,24)25)12-29-18(27-28-19(17)29)11-26-20(30)13-5-4-8-16(9-13)31-15-6-2-1-3-7-15/h1-10,12H,11H2,(H,26,30)
InChIKeyNDHZDBCEFDPTSF-UHFFFAOYSA-N
MW446.82 g/mol
LogP5.12
Rot. Bonds5

About N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-phenoxybenzamide

N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-phenoxybenzamide (PubChem CID 16567587) has the molecular formula C21H14ClF3N4O2 and a molecular weight of 446.82 g/mol. Its IUPAC name is N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-phenoxybenzamide.

Molecular Properties

Compound NameN-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-phenoxybenzamide
PubChem CID16567587
Molecular FormulaC21H14ClF3N4O2
Molecular Weight446.82 g/mol
Exact Mass446.08
IUPAC NameN-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-phenoxybenzamide
SMILESO=C(NCc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H14ClF3N4O2/c22-17-10-14(21(23,24)25)12-29-18(27-28-19(17)29)11-26-20(30)13-5-4-8-16(9-13)31-15-6-2-1-3-7-15/h1-10,12H,11H2,(H,26,30)
InChIKeyNDHZDBCEFDPTSF-UHFFFAOYSA-N
XLogP5.12
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.82
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3,5-difluorobenzamide
CID 16575401
2-(2-chlorophenoxy)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
CID 16571755
2-(4-chlorophenyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
CID 16567590
1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-[(2S)-4-phenylbutan-2-yl]urea
CID 51936340
N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
CID 18100245
(2R)-2-amino-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide;hydrochloride
CID 119274071
3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122005355
2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetic acid
CID 55125983
3-[[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]methyl]naphthalen-2-ol
CID 166392142
N-(2-benzamidoethyl)-3-[3-(trifluoromethyl)phenoxy]benzamide
CID 38231454
N-[2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]benzamide
CID 16570286
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylethanone
CID 18283011

Frequently Asked Questions

What is the IUPAC name of N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-phenoxybenzamide?
The IUPAC name of N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-phenoxybenzamide (CID 16567587) is N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-phenoxybenzamide.
What is the SMILES notation for N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-phenoxybenzamide?
The canonical SMILES for N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-phenoxybenzamide is O=C(NCc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-phenoxybenzamide?
The InChIKey is NDHZDBCEFDPTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O2/c22-17-10-14(21(23,24)25)12-29-18(27-28-19(17)29)11-26-20(30)13-5-4-8-16(9-13)31-15-6-2-1-3-7-15/h1-10,12H,11H2,(H,26,30).
What are the key properties of N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-phenoxybenzamide?
N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-phenoxybenzamide has a molecular weight of 446.82 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-phenoxybenzamide is sourced from PubChem (CID 16567587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).