(2R,4S,5S)-5-amino-6-[(3,5-difluorophenyl)methoxy]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2-methylhexanamide

C21H25F3N2O3 — CID 45277394

IUPAC(2R,4S,5S)-5-amino-6-[(3,5-difluorophenyl)methoxy]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2-methylhexanamide
SMILESC[C@H](C[C@H](O)[C@@H](N)COCc1cc(F)cc(F)c1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H25F3N2O3/c1-13(21(28)26-10-14-2-4-16(22)5-3-14)6-20(27)19(25)12-29-11-15-7-17(23)9-18(24)8-15/h2-5,7-9,13,19-20,27H,6,10-12,25H2,1H3,(H,26,28)/t13-,19+,20+/m1/s1
InChIKeyJNLKQALIEAOCPI-CWVNLOTRSA-N
MW410.44 g/mol
LogP2.65
Rot. Bonds10

About (2R,4S,5S)-5-amino-6-[(3,5-difluorophenyl)methoxy]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2-methylhexanamide

(2R,4S,5S)-5-amino-6-[(3,5-difluorophenyl)methoxy]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2-methylhexanamide (PubChem CID 45277394) has the molecular formula C21H25F3N2O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-6-[(3,5-difluorophenyl)methoxy]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2-methylhexanamide.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-6-[(3,5-difluorophenyl)methoxy]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2-methylhexanamide
PubChem CID45277394
Molecular FormulaC21H25F3N2O3
Molecular Weight410.44 g/mol
Exact Mass410.18
IUPAC Name(2R,4S,5S)-5-amino-6-[(3,5-difluorophenyl)methoxy]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2-methylhexanamide
SMILESC[C@H](C[C@H](O)[C@@H](N)COCc1cc(F)cc(F)c1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H25F3N2O3/c1-13(21(28)26-10-14-2-4-16(22)5-3-14)6-20(27)19(25)12-29-11-15-7-17(23)9-18(24)8-15/h2-5,7-9,13,19-20,27H,6,10-12,25H2,1H3,(H,26,28)/t13-,19+,20+/m1/s1
InChIKeyJNLKQALIEAOCPI-CWVNLOTRSA-N
XLogP2.65
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-6-[(3,5-difluorophenyl)methoxy]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2-methylhexanamide?
The IUPAC name of (2R,4S,5S)-5-amino-6-[(3,5-difluorophenyl)methoxy]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2-methylhexanamide (CID 45277394) is (2R,4S,5S)-5-amino-6-[(3,5-difluorophenyl)methoxy]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2-methylhexanamide.
What is the SMILES notation for (2R,4S,5S)-5-amino-6-[(3,5-difluorophenyl)methoxy]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2-methylhexanamide?
The canonical SMILES for (2R,4S,5S)-5-amino-6-[(3,5-difluorophenyl)methoxy]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2-methylhexanamide is C[C@H](C[C@H](O)[C@@H](N)COCc1cc(F)cc(F)c1)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (2R,4S,5S)-5-amino-6-[(3,5-difluorophenyl)methoxy]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2-methylhexanamide?
The InChIKey is JNLKQALIEAOCPI-CWVNLOTRSA-N. The full InChI is InChI=1S/C21H25F3N2O3/c1-13(21(28)26-10-14-2-4-16(22)5-3-14)6-20(27)19(25)12-29-11-15-7-17(23)9-18(24)8-15/h2-5,7-9,13,19-20,27H,6,10-12,25H2,1H3,(H,26,28)/t13-,19+,20+/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-6-[(3,5-difluorophenyl)methoxy]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2-methylhexanamide?
(2R,4S,5S)-5-amino-6-[(3,5-difluorophenyl)methoxy]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2-methylhexanamide has a molecular weight of 410.44 g/mol, XLogP of 2.65, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-6-[(3,5-difluorophenyl)methoxy]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2-methylhexanamide is sourced from PubChem (CID 45277394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).