1-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide

C25H26FN5O4 — CID 91889301

IUPAC1-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCN(C(=O)c3nnn4c3COC(c3ccc(F)cc3)C4)CC2)cc1
InChIInChI=1S/C25H26FN5O4/c1-34-20-8-6-19(7-9-20)27-24(32)17-10-12-30(13-11-17)25(33)23-21-15-35-22(14-31(21)29-28-23)16-2-4-18(26)5-3-16/h2-9,17,22H,10-15H2,1H3,(H,27,32)
InChIKeyPZFJNRSKKAOWQT-UHFFFAOYSA-N
MW479.51 g/mol
LogP3.19
Rot. Bonds5

About 1-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide

1-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide (PubChem CID 91889301) has the molecular formula C25H26FN5O4 and a molecular weight of 479.51 g/mol. Its IUPAC name is 1-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
PubChem CID91889301
Molecular FormulaC25H26FN5O4
Molecular Weight479.51 g/mol
Exact Mass479.20
IUPAC Name1-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCN(C(=O)c3nnn4c3COC(c3ccc(F)cc3)C4)CC2)cc1
InChIInChI=1S/C25H26FN5O4/c1-34-20-8-6-19(7-9-20)27-24(32)17-10-12-30(13-11-17)25(33)23-21-15-35-22(14-31(21)29-28-23)16-2-4-18(26)5-3-16/h2-9,17,22H,10-15H2,1H3,(H,27,32)
InChIKeyPZFJNRSKKAOWQT-UHFFFAOYSA-N
XLogP3.19
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(cyclopropylmethyl)-1-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide
CID 87053719
N-(3-fluoro-4-methylphenyl)-1-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide
CID 87053786
1-[4-[(6S)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone
CID 125127758
[(6R)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 125127323
N-[(2,4-difluorophenyl)methyl]-1-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide
CID 91889287
N-(3,4-difluorophenyl)-1-[(6R)-6-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]piperidine-4-carboxamide
CID 99744494
(4-cyclohexylpiperazin-1-yl)-[(6R)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone
CID 125127049
[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 87053663
[4-(2-fluorophenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone
CID 91890761
(6R)-N,6-bis(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127408
N-(4-fluoro-3-methylphenyl)-1-[(6R)-6-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]piperidine-4-carboxamide
CID 99744508
(6R)-N-(4-bromophenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127284

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide (CID 91889301) is 1-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide is COc1ccc(NC(=O)C2CCN(C(=O)c3nnn4c3COC(c3ccc(F)cc3)C4)CC2)cc1.
What is the InChIKey of 1-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide?
The InChIKey is PZFJNRSKKAOWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4/c1-34-20-8-6-19(7-9-20)27-24(32)17-10-12-30(13-11-17)25(33)23-21-15-35-22(14-31(21)29-28-23)16-2-4-18(26)5-3-16/h2-9,17,22H,10-15H2,1H3,(H,27,32).
What are the key properties of 1-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide?
1-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide has a molecular weight of 479.51 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 91889301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).