(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorocyclohexa-2,4-dien-1-yl]-N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C24H27F7N2O4 — CID 167211565

IUPAC(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorocyclohexa-2,4-dien-1-yl]-N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESC[C@@H]1[C@H](C2CC=C(F)C(F)=C2OC(F)F)[C@@H](C(=O)Nc2ccc(CC(C)(C)O)nc2)O[C@]1(C)C(F)(F)F
InChIInChI=1S/C24H27F7N2O4/c1-11-16(14-7-8-15(25)17(26)18(14)36-21(27)28)19(37-23(11,4)24(29,30)31)20(34)33-13-6-5-12(32-10-13)9-22(2,3)35/h5-6,8,10-11,14,16,19,21,35H,7,9H2,1-4H3,(H,33,34)/t11-,14?,16-,19+,23+/m1/s1
InChIKeyHCXBPIDVMIIIKT-YMCUTPBTSA-N
MW540.48 g/mol
LogP5.60
Rot. Bonds7

About (2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorocyclohexa-2,4-dien-1-yl]-N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorocyclohexa-2,4-dien-1-yl]-N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 167211565) has the molecular formula C24H27F7N2O4 and a molecular weight of 540.48 g/mol. Its IUPAC name is (2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorocyclohexa-2,4-dien-1-yl]-N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorocyclohexa-2,4-dien-1-yl]-N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID167211565
Molecular FormulaC24H27F7N2O4
Molecular Weight540.48 g/mol
Exact Mass540.19
IUPAC Name(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorocyclohexa-2,4-dien-1-yl]-N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESC[C@@H]1[C@H](C2CC=C(F)C(F)=C2OC(F)F)[C@@H](C(=O)Nc2ccc(CC(C)(C)O)nc2)O[C@]1(C)C(F)(F)F
InChIInChI=1S/C24H27F7N2O4/c1-11-16(14-7-8-15(25)17(26)18(14)36-21(27)28)19(37-23(11,4)24(29,30)31)20(34)33-13-6-5-12(32-10-13)9-22(2,3)35/h5-6,8,10-11,14,16,19,21,35H,7,9H2,1-4H3,(H,33,34)/t11-,14?,16-,19+,23+/m1/s1
InChIKeyHCXBPIDVMIIIKT-YMCUTPBTSA-N
XLogP5.60
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.48
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorocyclohexa-2,4-dien-1-yl]-N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorocyclohexa-2,4-dien-1-yl]-N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorocyclohexa-2,4-dien-1-yl]-N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 167211565) is (2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorocyclohexa-2,4-dien-1-yl]-N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorocyclohexa-2,4-dien-1-yl]-N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorocyclohexa-2,4-dien-1-yl]-N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is C[C@@H]1[C@H](C2CC=C(F)C(F)=C2OC(F)F)[C@@H](C(=O)Nc2ccc(CC(C)(C)O)nc2)O[C@]1(C)C(F)(F)F.
What is the InChIKey of (2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorocyclohexa-2,4-dien-1-yl]-N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is HCXBPIDVMIIIKT-YMCUTPBTSA-N. The full InChI is InChI=1S/C24H27F7N2O4/c1-11-16(14-7-8-15(25)17(26)18(14)36-21(27)28)19(37-23(11,4)24(29,30)31)20(34)33-13-6-5-12(32-10-13)9-22(2,3)35/h5-6,8,10-11,14,16,19,21,35H,7,9H2,1-4H3,(H,33,34)/t11-,14?,16-,19+,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorocyclohexa-2,4-dien-1-yl]-N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorocyclohexa-2,4-dien-1-yl]-N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 540.48 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorocyclohexa-2,4-dien-1-yl]-N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 167211565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).