(3R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide

C17H16Cl2F3NO3 — CID 26006901

IUPAC(3R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide
SMILESCc1ccc([C@](O)(CC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)C(F)(F)F)o1
InChIInChI=1S/C17H16Cl2F3NO3/c1-9-3-6-14(26-9)16(25,17(20,21)22)8-15(24)23-10(2)12-5-4-11(18)7-13(12)19/h3-7,10,25H,8H2,1-2H3,(H,23,24)/t10-,16+/m0/s1
InChIKeyHASAMKIVRDSMMV-MGPLVRAMSA-N
MW410.22 g/mol
LogP4.91
Rot. Bonds5

About (3R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide

(3R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide (PubChem CID 26006901) has the molecular formula C17H16Cl2F3NO3 and a molecular weight of 410.22 g/mol. Its IUPAC name is (3R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide.

Molecular Properties

Compound Name(3R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide
PubChem CID26006901
Molecular FormulaC17H16Cl2F3NO3
Molecular Weight410.22 g/mol
Exact Mass409.05
IUPAC Name(3R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide
SMILESCc1ccc([C@](O)(CC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)C(F)(F)F)o1
InChIInChI=1S/C17H16Cl2F3NO3/c1-9-3-6-14(26-9)16(25,17(20,21)22)8-15(24)23-10(2)12-5-4-11(18)7-13(12)19/h3-7,10,25H,8H2,1-2H3,(H,23,24)/t10-,16+/m0/s1
InChIKeyHASAMKIVRDSMMV-MGPLVRAMSA-N
XLogP4.91
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.22
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide
CID 26006900
4,4,4-trifluoro-3-hydroxy-N-(3-methylbutyl)-3-(5-methylfuran-2-yl)butanamide
CID 110883203
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetamide
CID 9102518
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 51968542
4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-3-(5-methylfuran-2-yl)butanamide
CID 110883209
2-chloro-N-[1-(2,4-dichlorophenyl)ethylcarbamoyl]acetamide
CID 43328744
N-[1-(2,4-dichlorophenyl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 4876390
N'-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-[(1R)-1-phenylethyl]butanediamide
CID 97088981
N'-[(1R)-1-(2,4-dichlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]butanediamide
CID 97088982
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976701
N-[1-(2,4-dichlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 42925134
(2S)-2-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 2118112

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide?
The IUPAC name of (3R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide (CID 26006901) is (3R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide.
What is the SMILES notation for (3R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide?
The canonical SMILES for (3R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide is Cc1ccc([C@](O)(CC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)C(F)(F)F)o1.
What is the InChIKey of (3R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide?
The InChIKey is HASAMKIVRDSMMV-MGPLVRAMSA-N. The full InChI is InChI=1S/C17H16Cl2F3NO3/c1-9-3-6-14(26-9)16(25,17(20,21)22)8-15(24)23-10(2)12-5-4-11(18)7-13(12)19/h3-7,10,25H,8H2,1-2H3,(H,23,24)/t10-,16+/m0/s1.
What are the key properties of (3R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide?
(3R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide has a molecular weight of 410.22 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide is sourced from PubChem (CID 26006901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).