3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide

C20H22F2N4O2 — CID 125162575

IUPAC3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
SMILESCc1nn(C(F)F)cc1-c1cccc(C(=O)NC[C@@H](c2ccco2)N(C)C)c1
InChIInChI=1S/C20H22F2N4O2/c1-13-16(12-26(24-13)20(21)22)14-6-4-7-15(10-14)19(27)23-11-17(25(2)3)18-8-5-9-28-18/h4-10,12,17,20H,11H2,1-3H3,(H,23,27)/t17-/m0/s1
InChIKeySGIQCTOCKACUJK-KRWDZBQOSA-N
MW388.42 g/mol
LogP3.88
Rot. Bonds7

About 3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide

3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide (PubChem CID 125162575) has the molecular formula C20H22F2N4O2 and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
PubChem CID125162575
Molecular FormulaC20H22F2N4O2
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
SMILESCc1nn(C(F)F)cc1-c1cccc(C(=O)NC[C@@H](c2ccco2)N(C)C)c1
InChIInChI=1S/C20H22F2N4O2/c1-13-16(12-26(24-13)20(21)22)14-6-4-7-15(10-14)19(27)23-11-17(25(2)3)18-8-5-9-28-18/h4-10,12,17,20H,11H2,1-3H3,(H,23,27)/t17-/m0/s1
InChIKeySGIQCTOCKACUJK-KRWDZBQOSA-N
XLogP3.88
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzamide
CID 125158642
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-iodobenzamide
CID 51145107
3-amino-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 61250548
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 4803620
N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[6-(ethylamino)pyridazin-3-yl]benzamide
CID 125447810
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[6-(ethylamino)pyridazin-3-yl]benzamide
CID 122571839
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide;hydrochloride
CID 20994951
6-(3-bromophenyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methylpyridine-3-carboxamide
CID 43042066
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-fluorobenzamide;hydrochloride
CID 52985207
2-N,6-N-bis[2-(dimethylamino)-2-(furan-2-yl)ethyl]pyridine-2,6-dicarboxamide
CID 46604974
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
CID 75479462
N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 94184797

Frequently Asked Questions

What is the IUPAC name of 3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide?
The IUPAC name of 3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide (CID 125162575) is 3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide.
What is the SMILES notation for 3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide?
The canonical SMILES for 3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide is Cc1nn(C(F)F)cc1-c1cccc(C(=O)NC[C@@H](c2ccco2)N(C)C)c1.
What is the InChIKey of 3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide?
The InChIKey is SGIQCTOCKACUJK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22F2N4O2/c1-13-16(12-26(24-13)20(21)22)14-6-4-7-15(10-14)19(27)23-11-17(25(2)3)18-8-5-9-28-18/h4-10,12,17,20H,11H2,1-3H3,(H,23,27)/t17-/m0/s1.
What are the key properties of 3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide?
3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide has a molecular weight of 388.42 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide is sourced from PubChem (CID 125162575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).