2-[2-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C21H26F3N5O2 — CID 134802474

IUPAC2-[2-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCN(CCn2nc3n(c2=O)CCCC3)CC1
InChIInChI=1S/C21H26F3N5O2/c22-21(23,24)17-7-5-16(6-8-17)19(30)27-10-3-9-26(12-14-27)13-15-29-20(31)28-11-2-1-4-18(28)25-29/h5-8H,1-4,9-15H2
InChIKeyCMRZPHDIWPBHPP-UHFFFAOYSA-N
MW437.47 g/mol
LogP2.25
Rot. Bonds4

About 2-[2-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 134802474) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-[2-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID134802474
Molecular FormulaC21H26F3N5O2
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Name2-[2-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCN(CCn2nc3n(c2=O)CCCC3)CC1
InChIInChI=1S/C21H26F3N5O2/c22-21(23,24)17-7-5-16(6-8-17)19(30)27-10-3-9-26(12-14-27)13-15-29-20(31)28-11-2-1-4-18(28)25-29/h5-8H,1-4,9-15H2
InChIKeyCMRZPHDIWPBHPP-UHFFFAOYSA-N
XLogP2.25
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 134802474) is 2-[2-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=C(c1ccc(C(F)(F)F)cc1)N1CCCN(CCn2nc3n(c2=O)CCCC3)CC1.
What is the InChIKey of 2-[2-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is CMRZPHDIWPBHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O2/c22-21(23,24)17-7-5-16(6-8-17)19(30)27-10-3-9-26(12-14-27)13-15-29-20(31)28-11-2-1-4-18(28)25-29/h5-8H,1-4,9-15H2.
What are the key properties of 2-[2-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 437.47 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 134802474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).