(3R)-3-(2,4-difluorophenyl)-2,2-difluoro-3,4-dihydroxy-N-[(1R)-1-phenylethyl]butanamide

C18H17F4NO3 — CID 139659134

IUPAC(3R)-3-(2,4-difluorophenyl)-2,2-difluoro-3,4-dihydroxy-N-[(1R)-1-phenylethyl]butanamide
SMILESC[C@@H](NC(=O)C(F)(F)[C@](O)(CO)c1ccc(F)cc1F)c1ccccc1
InChIInChI=1S/C18H17F4NO3/c1-11(12-5-3-2-4-6-12)23-16(25)18(21,22)17(26,10-24)14-8-7-13(19)9-15(14)20/h2-9,11,24,26H,10H2,1H3,(H,23,25)/t11-,17+/m1/s1
InChIKeyZXPQYTYEMGFVQU-DIFFPNOSSA-N
MW371.33 g/mol
LogP2.66
Rot. Bonds6

About (3R)-3-(2,4-difluorophenyl)-2,2-difluoro-3,4-dihydroxy-N-[(1R)-1-phenylethyl]butanamide

(3R)-3-(2,4-difluorophenyl)-2,2-difluoro-3,4-dihydroxy-N-[(1R)-1-phenylethyl]butanamide (PubChem CID 139659134) has the molecular formula C18H17F4NO3 and a molecular weight of 371.33 g/mol. Its IUPAC name is (3R)-3-(2,4-difluorophenyl)-2,2-difluoro-3,4-dihydroxy-N-[(1R)-1-phenylethyl]butanamide.

Molecular Properties

Compound Name(3R)-3-(2,4-difluorophenyl)-2,2-difluoro-3,4-dihydroxy-N-[(1R)-1-phenylethyl]butanamide
PubChem CID139659134
Molecular FormulaC18H17F4NO3
Molecular Weight371.33 g/mol
Exact Mass371.11
IUPAC Name(3R)-3-(2,4-difluorophenyl)-2,2-difluoro-3,4-dihydroxy-N-[(1R)-1-phenylethyl]butanamide
SMILESC[C@@H](NC(=O)C(F)(F)[C@](O)(CO)c1ccc(F)cc1F)c1ccccc1
InChIInChI=1S/C18H17F4NO3/c1-11(12-5-3-2-4-6-12)23-16(25)18(21,22)17(26,10-24)14-8-7-13(19)9-15(14)20/h2-9,11,24,26H,10H2,1H3,(H,23,25)/t11-,17+/m1/s1
InChIKeyZXPQYTYEMGFVQU-DIFFPNOSSA-N
XLogP2.66
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2,2-difluoro-3-hydroxy-3-phenyl-N-[(1S)-1-phenylethyl]pentanamide
CID 57381743
2,2,3,3,3-pentafluoro-N-(1-phenylethyl)propanamide
CID 4153379
2,2,3,3,3-pentafluoro-N-[(1S)-1-phenylethyl]propanamide
CID 14877204
N-[1-(2,4-difluorophenyl)ethyl]-2,2,3,3-tetrafluoropropanamide
CID 103732061
1-(2,4-difluorophenyl)-3-[(1R)-1-phenylethyl]urea
CID 51579251
N-(2,4-difluorophenyl)-N'-[(1R)-1-phenylethyl]oxamide
CID 7393082
N-[1-(2,4-difluorophenyl)ethyl]-2-hydroxy-2-phenylacetamide
CID 110879965
2-(benzhydrylamino)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 8596226
(1R)-N-[1-(2,4-difluorophenyl)ethyl]-1-phenylethanamine
CID 78956119
N-[1-(2,4-difluorophenyl)ethyl]-3-hydroxy-3-phenylbutanamide
CID 110024335
N'-[(1R)-1-(4-fluorophenyl)ethyl]-N-[(1R)-1-phenylethyl]oxamide
CID 30405081
1-(2,4-difluorophenyl)-2-(1-phenylethylamino)ethanol
CID 60766380

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,4-difluorophenyl)-2,2-difluoro-3,4-dihydroxy-N-[(1R)-1-phenylethyl]butanamide?
The IUPAC name of (3R)-3-(2,4-difluorophenyl)-2,2-difluoro-3,4-dihydroxy-N-[(1R)-1-phenylethyl]butanamide (CID 139659134) is (3R)-3-(2,4-difluorophenyl)-2,2-difluoro-3,4-dihydroxy-N-[(1R)-1-phenylethyl]butanamide.
What is the SMILES notation for (3R)-3-(2,4-difluorophenyl)-2,2-difluoro-3,4-dihydroxy-N-[(1R)-1-phenylethyl]butanamide?
The canonical SMILES for (3R)-3-(2,4-difluorophenyl)-2,2-difluoro-3,4-dihydroxy-N-[(1R)-1-phenylethyl]butanamide is C[C@@H](NC(=O)C(F)(F)[C@](O)(CO)c1ccc(F)cc1F)c1ccccc1.
What is the InChIKey of (3R)-3-(2,4-difluorophenyl)-2,2-difluoro-3,4-dihydroxy-N-[(1R)-1-phenylethyl]butanamide?
The InChIKey is ZXPQYTYEMGFVQU-DIFFPNOSSA-N. The full InChI is InChI=1S/C18H17F4NO3/c1-11(12-5-3-2-4-6-12)23-16(25)18(21,22)17(26,10-24)14-8-7-13(19)9-15(14)20/h2-9,11,24,26H,10H2,1H3,(H,23,25)/t11-,17+/m1/s1.
What are the key properties of (3R)-3-(2,4-difluorophenyl)-2,2-difluoro-3,4-dihydroxy-N-[(1R)-1-phenylethyl]butanamide?
(3R)-3-(2,4-difluorophenyl)-2,2-difluoro-3,4-dihydroxy-N-[(1R)-1-phenylethyl]butanamide has a molecular weight of 371.33 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,4-difluorophenyl)-2,2-difluoro-3,4-dihydroxy-N-[(1R)-1-phenylethyl]butanamide is sourced from PubChem (CID 139659134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).