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

C25H24F3N5O3 — CID 91889287

IUPACN-[(2,4-difluorophenyl)methyl]-1-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)C1CCN(C(=O)c2nnn3c2COC(c2ccc(F)cc2)C3)CC1
InChIInChI=1S/C25H24F3N5O3/c26-18-4-1-15(2-5-18)22-13-33-21(14-36-22)23(30-31-33)25(35)32-9-7-16(8-10-32)24(34)29-12-17-3-6-19(27)11-20(17)28/h1-6,11,16,22H,7-10,12-14H2,(H,29,34)
InChIKeyJUAUACJRDYSDIX-UHFFFAOYSA-N
MW499.49 g/mol
LogP3.14
Rot. Bonds5

About 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

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 (PubChem CID 91889287) has the molecular formula C25H24F3N5O3 and a molecular weight of 499.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-1-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide
PubChem CID91889287
Molecular FormulaC25H24F3N5O3
Molecular Weight499.49 g/mol
Exact Mass499.18
IUPAC NameN-[(2,4-difluorophenyl)methyl]-1-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)C1CCN(C(=O)c2nnn3c2COC(c2ccc(F)cc2)C3)CC1
InChIInChI=1S/C25H24F3N5O3/c26-18-4-1-15(2-5-18)22-13-33-21(14-36-22)23(30-31-33)25(35)32-9-7-16(8-10-32)24(34)29-12-17-3-6-19(27)11-20(17)28/h1-6,11,16,22H,7-10,12-14H2,(H,29,34)
InChIKeyJUAUACJRDYSDIX-UHFFFAOYSA-N
XLogP3.14
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91890896
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
6-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91893742
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
(2,5-difluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053538
[(6R)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 125125795
(6S)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxylic acid
CID 125127044
N-[(2-chloro-4-fluorophenyl)methyl]-1-(6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl)piperidine-4-carboxamide
CID 91889498
(6R)-6-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125128423
[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-pyrrolidin-1-ylmethanone
CID 91890722
1-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
CID 91889300

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCc1ccc(F)cc1F)C1CCN(C(=O)c2nnn3c2COC(c2ccc(F)cc2)C3)CC1.
What is the InChIKey of 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?
The InChIKey is JUAUACJRDYSDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O3/c26-18-4-1-15(2-5-18)22-13-33-21(14-36-22)23(30-31-33)25(35)32-9-7-16(8-10-32)24(34)29-12-17-3-6-19(27)11-20(17)28/h1-6,11,16,22H,7-10,12-14H2,(H,29,34).
What are the key properties of 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?
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 has a molecular weight of 499.49 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91889287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).