2-(difluoromethyl)-1-fluoro-3-methoxybenzene;5-methyl-N-[2-(4-methyl-2-oxopiperazin-1-yl)-4-pyridinyl]oxolane-2-carboxamide

C24H29F3N4O4 — CID 166160960

IUPAC2-(difluoromethyl)-1-fluoro-3-methoxybenzene;5-methyl-N-[2-(4-methyl-2-oxopiperazin-1-yl)-4-pyridinyl]oxolane-2-carboxamide
SMILESCC1CCC(C(=O)Nc2ccnc(N3CCN(C)CC3=O)c2)O1.COc1cccc(F)c1C(F)F
InChIInChI=1S/C16H22N4O3.C8H7F3O/c1-11-3-4-13(23-11)16(22)18-12-5-6-17-14(9-12)20-8-7-19(2)10-15(20)21;1-12-6-4-2-3-5(9)7(6)8(10)11/h5-6,9,11,13H,3-4,7-8,10H2,1-2H3,(H,17,18,22);2-4,8H,1H3
InChIKeySKCLOYAMJCJJNP-UHFFFAOYSA-N
MW494.51 g/mol
LogP3.64
Rot. Bonds5

About 2-(difluoromethyl)-1-fluoro-3-methoxybenzene;5-methyl-N-[2-(4-methyl-2-oxopiperazin-1-yl)-4-pyridinyl]oxolane-2-carboxamide

2-(difluoromethyl)-1-fluoro-3-methoxybenzene;5-methyl-N-[2-(4-methyl-2-oxopiperazin-1-yl)-4-pyridinyl]oxolane-2-carboxamide (PubChem CID 166160960) has the molecular formula C24H29F3N4O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-fluoro-3-methoxybenzene;5-methyl-N-[2-(4-methyl-2-oxopiperazin-1-yl)-4-pyridinyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-1-fluoro-3-methoxybenzene;5-methyl-N-[2-(4-methyl-2-oxopiperazin-1-yl)-4-pyridinyl]oxolane-2-carboxamide
PubChem CID166160960
Molecular FormulaC24H29F3N4O4
Molecular Weight494.51 g/mol
Exact Mass494.21
IUPAC Name2-(difluoromethyl)-1-fluoro-3-methoxybenzene;5-methyl-N-[2-(4-methyl-2-oxopiperazin-1-yl)-4-pyridinyl]oxolane-2-carboxamide
SMILESCC1CCC(C(=O)Nc2ccnc(N3CCN(C)CC3=O)c2)O1.COc1cccc(F)c1C(F)F
InChIInChI=1S/C16H22N4O3.C8H7F3O/c1-11-3-4-13(23-11)16(22)18-12-5-6-17-14(9-12)20-8-7-19(2)10-15(20)21;1-12-6-4-2-3-5(9)7(6)8(10)11/h5-6,9,11,13H,3-4,7-8,10H2,1-2H3,(H,17,18,22);2-4,8H,1H3
InChIKeySKCLOYAMJCJJNP-UHFFFAOYSA-N
XLogP3.64
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,2-difluoro-3-methoxybenzene;ethane;5-methyl-N-[2-(2-oxopiperazin-1-yl)-4-pyridinyl]oxolane-2-carboxamide
CID 166161169
2-(difluoromethyl)-1-fluoro-3-methoxybenzene;4-[(4,5-dimethyloxolane-2-carbonyl)amino]pyridine-2-carboxylic acid
CID 166161239
N-[2-(3-hydroxy-2-oxopyrrolidin-1-yl)-4-pyridinyl]-5-methyloxolane-2-carboxamide
CID 166161060
1,2-difluoro-3-methoxybenzene;5-methyl-N-[2-(methylamino)-4-pyridinyl]oxolane-2-carboxamide
CID 166161077
1-(difluoromethoxy)-2,3-difluorobenzene;methyl 4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxylate
CID 177358357
3-[(2,3-difluorophenoxy)methyl]-3-fluoro-1-methylazetidine;4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide
CID 166159908
5-methyl-N-[2-(6-methyl-2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-pyridinyl]oxolane-2-carboxamide
CID 166160824
1,2-difluoro-3-methoxybenzene;(2R)-N-(3-hydroxy-2,3-dihydrofuro[3,2-b]pyridin-6-yl)-5-methyloxolane-2-carboxamide
CID 166160281
1,2-difluoro-3-methoxybenzene;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide;6-oxa-3-azabicyclo[3.1.1]heptane-3-carbaldehyde
CID 166159460
N-(3H-benzimidazol-5-yl)-5-methyloxolane-2-carboxamide;1,2-difluoro-3-methoxybenzene
CID 166160168
1-(cyclopropylmethoxy)-2-fluoro-3-methoxybenzene;4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide
CID 166159794
N-[2-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl)-4-pyridinyl]-5-methyloxolane-2-carboxamide;1,2-difluoro-3-methoxybenzene
CID 166159273

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-fluoro-3-methoxybenzene;5-methyl-N-[2-(4-methyl-2-oxopiperazin-1-yl)-4-pyridinyl]oxolane-2-carboxamide?
The IUPAC name of 2-(difluoromethyl)-1-fluoro-3-methoxybenzene;5-methyl-N-[2-(4-methyl-2-oxopiperazin-1-yl)-4-pyridinyl]oxolane-2-carboxamide (CID 166160960) is 2-(difluoromethyl)-1-fluoro-3-methoxybenzene;5-methyl-N-[2-(4-methyl-2-oxopiperazin-1-yl)-4-pyridinyl]oxolane-2-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-1-fluoro-3-methoxybenzene;5-methyl-N-[2-(4-methyl-2-oxopiperazin-1-yl)-4-pyridinyl]oxolane-2-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-1-fluoro-3-methoxybenzene;5-methyl-N-[2-(4-methyl-2-oxopiperazin-1-yl)-4-pyridinyl]oxolane-2-carboxamide is CC1CCC(C(=O)Nc2ccnc(N3CCN(C)CC3=O)c2)O1.COc1cccc(F)c1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-1-fluoro-3-methoxybenzene;5-methyl-N-[2-(4-methyl-2-oxopiperazin-1-yl)-4-pyridinyl]oxolane-2-carboxamide?
The InChIKey is SKCLOYAMJCJJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3.C8H7F3O/c1-11-3-4-13(23-11)16(22)18-12-5-6-17-14(9-12)20-8-7-19(2)10-15(20)21;1-12-6-4-2-3-5(9)7(6)8(10)11/h5-6,9,11,13H,3-4,7-8,10H2,1-2H3,(H,17,18,22);2-4,8H,1H3.
What are the key properties of 2-(difluoromethyl)-1-fluoro-3-methoxybenzene;5-methyl-N-[2-(4-methyl-2-oxopiperazin-1-yl)-4-pyridinyl]oxolane-2-carboxamide?
2-(difluoromethyl)-1-fluoro-3-methoxybenzene;5-methyl-N-[2-(4-methyl-2-oxopiperazin-1-yl)-4-pyridinyl]oxolane-2-carboxamide has a molecular weight of 494.51 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-fluoro-3-methoxybenzene;5-methyl-N-[2-(4-methyl-2-oxopiperazin-1-yl)-4-pyridinyl]oxolane-2-carboxamide is sourced from PubChem (CID 166160960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).