(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-hydroxyethoxy)phenyl]-4,5-dimethyl-N-[1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)oxolane-2-carboxamide

C22H25F5N4O5 — CID 166160363

IUPAC(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-hydroxyethoxy)phenyl]-4,5-dimethyl-N-[1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESC[C@H]1[C@@H](c2ccc(F)c(F)c2OCCO)[C@H](C(=O)Nc2ncn(C3CCOC3)n2)O[C@@]1(C)C(F)(F)F
InChIInChI=1S/C22H25F5N4O5/c1-11-15(13-3-4-14(23)16(24)17(13)35-8-6-32)18(36-21(11,2)22(25,26)27)19(33)29-20-28-10-31(30-20)12-5-7-34-9-12/h3-4,10-12,15,18,32H,5-9H2,1-2H3,(H,29,30,33)/t11-,12?,15-,18+,21+/m0/s1
InChIKeyWLAPARWKSIBSKA-BXDFCPHOSA-N
MW520.46 g/mol
LogP2.97
Rot. Bonds7

About (2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-hydroxyethoxy)phenyl]-4,5-dimethyl-N-[1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-hydroxyethoxy)phenyl]-4,5-dimethyl-N-[1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166160363) has the molecular formula C22H25F5N4O5 and a molecular weight of 520.46 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-hydroxyethoxy)phenyl]-4,5-dimethyl-N-[1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-hydroxyethoxy)phenyl]-4,5-dimethyl-N-[1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID166160363
Molecular FormulaC22H25F5N4O5
Molecular Weight520.46 g/mol
Exact Mass520.17
IUPAC Name(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-hydroxyethoxy)phenyl]-4,5-dimethyl-N-[1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESC[C@H]1[C@@H](c2ccc(F)c(F)c2OCCO)[C@H](C(=O)Nc2ncn(C3CCOC3)n2)O[C@@]1(C)C(F)(F)F
InChIInChI=1S/C22H25F5N4O5/c1-11-15(13-3-4-14(23)16(24)17(13)35-8-6-32)18(36-21(11,2)22(25,26)27)19(33)29-20-28-10-31(30-20)12-5-7-34-9-12/h3-4,10-12,15,18,32H,5-9H2,1-2H3,(H,29,30,33)/t11-,12?,15-,18+,21+/m0/s1
InChIKeyWLAPARWKSIBSKA-BXDFCPHOSA-N
XLogP2.97
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-hydroxyethoxy)phenyl]-4,5-dimethyl-N-[1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)oxolane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-hydroxyethoxy)phenyl]-4,5-dimethyl-N-[1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-hydroxyethoxy)phenyl]-4,5-dimethyl-N-[1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)oxolane-2-carboxamide (CID 166160363) is (2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-hydroxyethoxy)phenyl]-4,5-dimethyl-N-[1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-hydroxyethoxy)phenyl]-4,5-dimethyl-N-[1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-hydroxyethoxy)phenyl]-4,5-dimethyl-N-[1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)oxolane-2-carboxamide is C[C@H]1[C@@H](c2ccc(F)c(F)c2OCCO)[C@H](C(=O)Nc2ncn(C3CCOC3)n2)O[C@@]1(C)C(F)(F)F.
What is the InChIKey of (2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-hydroxyethoxy)phenyl]-4,5-dimethyl-N-[1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is WLAPARWKSIBSKA-BXDFCPHOSA-N. The full InChI is InChI=1S/C22H25F5N4O5/c1-11-15(13-3-4-14(23)16(24)17(13)35-8-6-32)18(36-21(11,2)22(25,26)27)19(33)29-20-28-10-31(30-20)12-5-7-34-9-12/h3-4,10-12,15,18,32H,5-9H2,1-2H3,(H,29,30,33)/t11-,12?,15-,18+,21+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-hydroxyethoxy)phenyl]-4,5-dimethyl-N-[1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-hydroxyethoxy)phenyl]-4,5-dimethyl-N-[1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 520.46 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-hydroxyethoxy)phenyl]-4,5-dimethyl-N-[1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166160363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).