1,2-difluoro-3-methoxybenzene;N-[2-(1,2-dihydroxyethyl)-4-pyridinyl]-3,3-difluorocyclohexane-1-carboxamide

C21H24F4N2O4 — CID 177192836

IUPAC1,2-difluoro-3-methoxybenzene;N-[2-(1,2-dihydroxyethyl)-4-pyridinyl]-3,3-difluorocyclohexane-1-carboxamide
SMILESCOc1cccc(F)c1F.O=C(Nc1ccnc(C(O)CO)c1)C1CCCC(F)(F)C1
InChIInChI=1S/C14H18F2N2O3.C7H6F2O/c15-14(16)4-1-2-9(7-14)13(21)18-10-3-5-17-11(6-10)12(20)8-19;1-10-6-4-2-3-5(8)7(6)9/h3,5-6,9,12,19-20H,1-2,4,7-8H2,(H,17,18,21);2-4H,1H3
InChIKeyUPRXDVWTUTZGES-UHFFFAOYSA-N
MW444.43 g/mol
LogP3.84
Rot. Bonds5

About 1,2-difluoro-3-methoxybenzene;N-[2-(1,2-dihydroxyethyl)-4-pyridinyl]-3,3-difluorocyclohexane-1-carboxamide

1,2-difluoro-3-methoxybenzene;N-[2-(1,2-dihydroxyethyl)-4-pyridinyl]-3,3-difluorocyclohexane-1-carboxamide (PubChem CID 177192836) has the molecular formula C21H24F4N2O4 and a molecular weight of 444.43 g/mol. Its IUPAC name is 1,2-difluoro-3-methoxybenzene;N-[2-(1,2-dihydroxyethyl)-4-pyridinyl]-3,3-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound Name1,2-difluoro-3-methoxybenzene;N-[2-(1,2-dihydroxyethyl)-4-pyridinyl]-3,3-difluorocyclohexane-1-carboxamide
PubChem CID177192836
Molecular FormulaC21H24F4N2O4
Molecular Weight444.43 g/mol
Exact Mass444.17
IUPAC Name1,2-difluoro-3-methoxybenzene;N-[2-(1,2-dihydroxyethyl)-4-pyridinyl]-3,3-difluorocyclohexane-1-carboxamide
SMILESCOc1cccc(F)c1F.O=C(Nc1ccnc(C(O)CO)c1)C1CCCC(F)(F)C1
InChIInChI=1S/C14H18F2N2O3.C7H6F2O/c15-14(16)4-1-2-9(7-14)13(21)18-10-3-5-17-11(6-10)12(20)8-19;1-10-6-4-2-3-5(8)7(6)9/h3,5-6,9,12,19-20H,1-2,4,7-8H2,(H,17,18,21);2-4H,1H3
InChIKeyUPRXDVWTUTZGES-UHFFFAOYSA-N
XLogP3.84
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminosulfanylphenyl)cycloheptanecarboxamide;1,2-difluoro-3-methoxybenzene
CID 177192646
4-[(3,3-difluorocyclohexanecarbonyl)amino]pyridine-2-carboxamide
CID 177192399
1,2-difluoro-3-methoxybenzene;N-(2-sulfinamoyl-4-pyridinyl)oxane-3-carboxamide
CID 177192655
1,2-difluoro-3-methoxybenzene;4-(oxolane-2-carbonylamino)pyridine-2-carboxamide
CID 156750201
1,1-difluorocyclohexane;4-[[(1S)-3,3-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxamide
CID 178021073
(1S)-N-(2-aminosulfanyl-4-pyridinyl)-3,3-difluorocyclohexane-1-carboxamide;1,2-dichlorobenzene
CID 177192771
(2S,3R,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide
CID 166160259
(3S)-N-(2-aminosulfanyl-4-pyridinyl)-1-(2,4-difluorophenyl)piperidine-3-carboxamide;1,2-difluoro-3-methoxybenzene
CID 177192830
(2S,3S,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4-methoxy-5,5-dimethyloxolane-2-carboxamide
CID 167206116
N-[2-(1,2-dihydroxyethyl)-4-pyridinyl]-5,5-dimethyloxolane-2-carboxamide
CID 166161611
1,2-difluoro-3-methoxybenzene;5-methyl-N-[2-(methylamino)-4-pyridinyl]oxolane-2-carboxamide
CID 166161077
(2S,3R,5S)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-3-(2-ethoxy-3,4-difluorophenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167211894

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-methoxybenzene;N-[2-(1,2-dihydroxyethyl)-4-pyridinyl]-3,3-difluorocyclohexane-1-carboxamide?
The IUPAC name of 1,2-difluoro-3-methoxybenzene;N-[2-(1,2-dihydroxyethyl)-4-pyridinyl]-3,3-difluorocyclohexane-1-carboxamide (CID 177192836) is 1,2-difluoro-3-methoxybenzene;N-[2-(1,2-dihydroxyethyl)-4-pyridinyl]-3,3-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for 1,2-difluoro-3-methoxybenzene;N-[2-(1,2-dihydroxyethyl)-4-pyridinyl]-3,3-difluorocyclohexane-1-carboxamide?
The canonical SMILES for 1,2-difluoro-3-methoxybenzene;N-[2-(1,2-dihydroxyethyl)-4-pyridinyl]-3,3-difluorocyclohexane-1-carboxamide is COc1cccc(F)c1F.O=C(Nc1ccnc(C(O)CO)c1)C1CCCC(F)(F)C1.
What is the InChIKey of 1,2-difluoro-3-methoxybenzene;N-[2-(1,2-dihydroxyethyl)-4-pyridinyl]-3,3-difluorocyclohexane-1-carboxamide?
The InChIKey is UPRXDVWTUTZGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3.C7H6F2O/c15-14(16)4-1-2-9(7-14)13(21)18-10-3-5-17-11(6-10)12(20)8-19;1-10-6-4-2-3-5(8)7(6)9/h3,5-6,9,12,19-20H,1-2,4,7-8H2,(H,17,18,21);2-4H,1H3.
What are the key properties of 1,2-difluoro-3-methoxybenzene;N-[2-(1,2-dihydroxyethyl)-4-pyridinyl]-3,3-difluorocyclohexane-1-carboxamide?
1,2-difluoro-3-methoxybenzene;N-[2-(1,2-dihydroxyethyl)-4-pyridinyl]-3,3-difluorocyclohexane-1-carboxamide has a molecular weight of 444.43 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-methoxybenzene;N-[2-(1,2-dihydroxyethyl)-4-pyridinyl]-3,3-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 177192836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).