(2R,3S,4S,5R)-3-[3,4-difluoro-2-(3-hydroxycyclobutyl)oxyphenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C23H24F7N3O4 — CID 166160256

IUPAC(2R,3S,4S,5R)-3-[3,4-difluoro-2-(3-hydroxycyclobutyl)oxyphenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCc1nn(C(F)F)cc1NC(=O)[C@@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1OC1CC(O)C1
InChIInChI=1S/C23H24F7N3O4/c1-9-16(13-4-5-14(24)17(25)18(13)36-12-6-11(34)7-12)19(37-22(9,3)23(28,29)30)20(35)31-15-8-33(21(26)27)32-10(15)2/h4-5,8-9,11-12,16,19,21,34H,6-7H2,1-3H3,(H,31,35)/t9-,11?,12?,16-,19+,22+/m0/s1
InChIKeyXIZZPRUWPMKZRT-FXYJFKPOSA-N
MW539.45 g/mol
LogP4.85
Rot. Bonds6

About (2R,3S,4S,5R)-3-[3,4-difluoro-2-(3-hydroxycyclobutyl)oxyphenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-[3,4-difluoro-2-(3-hydroxycyclobutyl)oxyphenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166160256) has the molecular formula C23H24F7N3O4 and a molecular weight of 539.45 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-[3,4-difluoro-2-(3-hydroxycyclobutyl)oxyphenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-[3,4-difluoro-2-(3-hydroxycyclobutyl)oxyphenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID166160256
Molecular FormulaC23H24F7N3O4
Molecular Weight539.45 g/mol
Exact Mass539.17
IUPAC Name(2R,3S,4S,5R)-3-[3,4-difluoro-2-(3-hydroxycyclobutyl)oxyphenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCc1nn(C(F)F)cc1NC(=O)[C@@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1OC1CC(O)C1
InChIInChI=1S/C23H24F7N3O4/c1-9-16(13-4-5-14(24)17(25)18(13)36-12-6-11(34)7-12)19(37-22(9,3)23(28,29)30)20(35)31-15-8-33(21(26)27)32-10(15)2/h4-5,8-9,11-12,16,19,21,34H,6-7H2,1-3H3,(H,31,35)/t9-,11?,12?,16-,19+,22+/m0/s1
InChIKeyXIZZPRUWPMKZRT-FXYJFKPOSA-N
XLogP4.85
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.45
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S,5R)-3-[3,4-difluoro-2-(3-hydroxycyclobutyl)oxyphenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-[3,4-difluoro-2-(3-hydroxycyclobutyl)oxyphenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-3-[3,4-difluoro-2-(3-hydroxycyclobutyl)oxyphenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 166160256) is (2R,3S,4S,5R)-3-[3,4-difluoro-2-(3-hydroxycyclobutyl)oxyphenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-3-[3,4-difluoro-2-(3-hydroxycyclobutyl)oxyphenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-[3,4-difluoro-2-(3-hydroxycyclobutyl)oxyphenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is Cc1nn(C(F)F)cc1NC(=O)[C@@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1OC1CC(O)C1.
What is the InChIKey of (2R,3S,4S,5R)-3-[3,4-difluoro-2-(3-hydroxycyclobutyl)oxyphenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is XIZZPRUWPMKZRT-FXYJFKPOSA-N. The full InChI is InChI=1S/C23H24F7N3O4/c1-9-16(13-4-5-14(24)17(25)18(13)36-12-6-11(34)7-12)19(37-22(9,3)23(28,29)30)20(35)31-15-8-33(21(26)27)32-10(15)2/h4-5,8-9,11-12,16,19,21,34H,6-7H2,1-3H3,(H,31,35)/t9-,11?,12?,16-,19+,22+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-[3,4-difluoro-2-(3-hydroxycyclobutyl)oxyphenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-[3,4-difluoro-2-(3-hydroxycyclobutyl)oxyphenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 539.45 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-[3,4-difluoro-2-(3-hydroxycyclobutyl)oxyphenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166160256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).