(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide

C22H24Cl3FN2O2 — CID 100590975

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C22H24Cl3FN2O2/c1-4-13(2)27-22(30)14(3)28(12-15-8-9-18(24)19(25)10-15)21(29)11-16-17(23)6-5-7-20(16)26/h5-10,13-14H,4,11-12H2,1-3H3,(H,27,30)/t13-,14-/m1/s1
InChIKeyVQLMMFMDMBLIFF-ZIAGYGMSSA-N
MW473.80 g/mol
LogP5.66
Rot. Bonds8

About (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide (PubChem CID 100590975) has the molecular formula C22H24Cl3FN2O2 and a molecular weight of 473.80 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
PubChem CID100590975
Molecular FormulaC22H24Cl3FN2O2
Molecular Weight473.80 g/mol
Exact Mass472.09
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C22H24Cl3FN2O2/c1-4-13(2)27-22(30)14(3)28(12-15-8-9-18(24)19(25)10-15)21(29)11-16-17(23)6-5-7-20(16)26/h5-10,13-14H,4,11-12H2,1-3H3,(H,27,30)/t13-,14-/m1/s1
InChIKeyVQLMMFMDMBLIFF-ZIAGYGMSSA-N
XLogP5.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.80
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100575650
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100540923
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100540949
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100549776
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 100587926
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100624577
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132723385
N-butan-2-yl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132986279
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100575675
(2S)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100704911
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide
CID 100599716
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-(2-phenylethyl)amino]propanamide
CID 100640144

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide (CID 100590975) is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide?
The InChIKey is VQLMMFMDMBLIFF-ZIAGYGMSSA-N. The full InChI is InChI=1S/C22H24Cl3FN2O2/c1-4-13(2)27-22(30)14(3)28(12-15-8-9-18(24)19(25)10-15)21(29)11-16-17(23)6-5-7-20(16)26/h5-10,13-14H,4,11-12H2,1-3H3,(H,27,30)/t13-,14-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide has a molecular weight of 473.80 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100590975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).