[5-[3-(4,4-difluoropiperidine-1-carbonyl)-7-(trifluoromethyl)quinolin-6-yl]furan-2-yl]methylcarbamic acid

C22H18F5N3O4 — CID 126602378

IUPAC[5-[3-(4,4-difluoropiperidine-1-carbonyl)-7-(trifluoromethyl)quinolin-6-yl]furan-2-yl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(-c2cc3cc(C(=O)N4CCC(F)(F)CC4)cnc3cc2C(F)(F)F)o1
InChIInChI=1S/C22H18F5N3O4/c23-21(24)3-5-30(6-4-21)19(31)13-7-12-8-15(16(22(25,26)27)9-17(12)28-10-13)18-2-1-14(34-18)11-29-20(32)33/h1-2,7-10,29H,3-6,11H2,(H,32,33)
InChIKeyUKKHDPYAXDVTSP-UHFFFAOYSA-N
MW483.39 g/mol
LogP5.15
Rot. Bonds4

About [5-[3-(4,4-difluoropiperidine-1-carbonyl)-7-(trifluoromethyl)quinolin-6-yl]furan-2-yl]methylcarbamic acid

[5-[3-(4,4-difluoropiperidine-1-carbonyl)-7-(trifluoromethyl)quinolin-6-yl]furan-2-yl]methylcarbamic acid (PubChem CID 126602378) has the molecular formula C22H18F5N3O4 and a molecular weight of 483.39 g/mol. Its IUPAC name is [5-[3-(4,4-difluoropiperidine-1-carbonyl)-7-(trifluoromethyl)quinolin-6-yl]furan-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-[3-(4,4-difluoropiperidine-1-carbonyl)-7-(trifluoromethyl)quinolin-6-yl]furan-2-yl]methylcarbamic acid
PubChem CID126602378
Molecular FormulaC22H18F5N3O4
Molecular Weight483.39 g/mol
Exact Mass483.12
IUPAC Name[5-[3-(4,4-difluoropiperidine-1-carbonyl)-7-(trifluoromethyl)quinolin-6-yl]furan-2-yl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(-c2cc3cc(C(=O)N4CCC(F)(F)CC4)cnc3cc2C(F)(F)F)o1
InChIInChI=1S/C22H18F5N3O4/c23-21(24)3-5-30(6-4-21)19(31)13-7-12-8-15(16(22(25,26)27)9-17(12)28-10-13)18-2-1-14(34-18)11-29-20(32)33/h1-2,7-10,29H,3-6,11H2,(H,32,33)
InChIKeyUKKHDPYAXDVTSP-UHFFFAOYSA-N
XLogP5.15
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.39
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methylcarbamic acid
CID 130176907
[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]furan-2-yl]-methylcarbamic acid
CID 126602336
N-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 130176919
[6-[4-[5-(aminomethyl)furan-2-yl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone
CID 126602355
6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methyl-[1,2]oxazolo[4,5-b]pyridin-3-one
CID 176733505
(4,4-difluoropiperidin-1-yl)-(5-fluoro-6-methyl-3-pyridinyl)methanone
CID 168987947
[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 121428261
1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-methylphenyl]furan-2-yl]propan-1-one
CID 157261287
(8-bromoquinolin-3-yl)-(4,4-difluoropiperidin-1-yl)methanone
CID 154667126
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid
CID 130177075
[6-[4-[5-(aminomethyl)furan-2-yl]-3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone
CID 126602330
(2E,4E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-7-imino-4-methyl-7-(methylideneamino)hepta-2,4-dienamide
CID 123394141

Frequently Asked Questions

What is the IUPAC name of [5-[3-(4,4-difluoropiperidine-1-carbonyl)-7-(trifluoromethyl)quinolin-6-yl]furan-2-yl]methylcarbamic acid?
The IUPAC name of [5-[3-(4,4-difluoropiperidine-1-carbonyl)-7-(trifluoromethyl)quinolin-6-yl]furan-2-yl]methylcarbamic acid (CID 126602378) is [5-[3-(4,4-difluoropiperidine-1-carbonyl)-7-(trifluoromethyl)quinolin-6-yl]furan-2-yl]methylcarbamic acid.
What is the SMILES notation for [5-[3-(4,4-difluoropiperidine-1-carbonyl)-7-(trifluoromethyl)quinolin-6-yl]furan-2-yl]methylcarbamic acid?
The canonical SMILES for [5-[3-(4,4-difluoropiperidine-1-carbonyl)-7-(trifluoromethyl)quinolin-6-yl]furan-2-yl]methylcarbamic acid is O=C(O)NCc1ccc(-c2cc3cc(C(=O)N4CCC(F)(F)CC4)cnc3cc2C(F)(F)F)o1.
What is the InChIKey of [5-[3-(4,4-difluoropiperidine-1-carbonyl)-7-(trifluoromethyl)quinolin-6-yl]furan-2-yl]methylcarbamic acid?
The InChIKey is UKKHDPYAXDVTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N3O4/c23-21(24)3-5-30(6-4-21)19(31)13-7-12-8-15(16(22(25,26)27)9-17(12)28-10-13)18-2-1-14(34-18)11-29-20(32)33/h1-2,7-10,29H,3-6,11H2,(H,32,33).
What are the key properties of [5-[3-(4,4-difluoropiperidine-1-carbonyl)-7-(trifluoromethyl)quinolin-6-yl]furan-2-yl]methylcarbamic acid?
[5-[3-(4,4-difluoropiperidine-1-carbonyl)-7-(trifluoromethyl)quinolin-6-yl]furan-2-yl]methylcarbamic acid has a molecular weight of 483.39 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(4,4-difluoropiperidine-1-carbonyl)-7-(trifluoromethyl)quinolin-6-yl]furan-2-yl]methylcarbamic acid is sourced from PubChem (CID 126602378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).