(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-[[(3R)-oxolan-3-yl]amino]ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide

C24H28F5N3O5 — CID 167211841

IUPAC(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-[[(3R)-oxolan-3-yl]amino]ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCc1nocc1NC(=O)[C@@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1OCCN[C@@H]1CCOC1
InChIInChI=1S/C24H28F5N3O5/c1-12-18(15-4-5-16(25)19(26)20(15)35-9-7-30-14-6-8-34-10-14)21(37-23(12,3)24(27,28)29)22(33)31-17-11-36-32-13(17)2/h4-5,11-12,14,18,21,30H,6-10H2,1-3H3,(H,31,33)/t12-,14+,18-,21+,23+/m0/s1
InChIKeyHVXKVLNZUOEVQH-XZZGCIOOSA-N
MW533.49 g/mol
LogP4.10
Rot. Bonds8

About (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-[[(3R)-oxolan-3-yl]amino]ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-[[(3R)-oxolan-3-yl]amino]ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 167211841) has the molecular formula C24H28F5N3O5 and a molecular weight of 533.49 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-[[(3R)-oxolan-3-yl]amino]ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-[[(3R)-oxolan-3-yl]amino]ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID167211841
Molecular FormulaC24H28F5N3O5
Molecular Weight533.49 g/mol
Exact Mass533.19
IUPAC Name(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-[[(3R)-oxolan-3-yl]amino]ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCc1nocc1NC(=O)[C@@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1OCCN[C@@H]1CCOC1
InChIInChI=1S/C24H28F5N3O5/c1-12-18(15-4-5-16(25)19(26)20(15)35-9-7-30-14-6-8-34-10-14)21(37-23(12,3)24(27,28)29)22(33)31-17-11-36-32-13(17)2/h4-5,11-12,14,18,21,30H,6-10H2,1-3H3,(H,31,33)/t12-,14+,18-,21+,23+/m0/s1
InChIKeyHVXKVLNZUOEVQH-XZZGCIOOSA-N
XLogP4.10
TPSA94.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.49
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-[[(3R)-oxolan-3-yl]amino]ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-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-[2-[[(3R)-oxolan-3-yl]amino]ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-[[(3R)-oxolan-3-yl]amino]ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide (CID 167211841) is (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-[[(3R)-oxolan-3-yl]amino]ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-[[(3R)-oxolan-3-yl]amino]ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-[[(3R)-oxolan-3-yl]amino]ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide is Cc1nocc1NC(=O)[C@@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1OCCN[C@@H]1CCOC1.
What is the InChIKey of (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-[[(3R)-oxolan-3-yl]amino]ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is HVXKVLNZUOEVQH-XZZGCIOOSA-N. The full InChI is InChI=1S/C24H28F5N3O5/c1-12-18(15-4-5-16(25)19(26)20(15)35-9-7-30-14-6-8-34-10-14)21(37-23(12,3)24(27,28)29)22(33)31-17-11-36-32-13(17)2/h4-5,11-12,14,18,21,30H,6-10H2,1-3H3,(H,31,33)/t12-,14+,18-,21+,23+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-[[(3R)-oxolan-3-yl]amino]ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-[[(3R)-oxolan-3-yl]amino]ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 533.49 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-[[(3R)-oxolan-3-yl]amino]ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 167211841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).