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

C22H25Cl2FN2O2 — CID 100599716

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F
InChIInChI=1S/C22H25Cl2FN2O2/c1-4-14(2)26-22(29)15(3)27(13-17-18(23)9-7-10-19(17)24)21(28)12-16-8-5-6-11-20(16)25/h5-11,14-15H,4,12-13H2,1-3H3,(H,26,29)/t14-,15-/m1/s1
InChIKeyPMTIAJDYMNITIV-HUUCEWRRSA-N
MW439.36 g/mol
LogP5.01
Rot. Bonds8

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

(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide (PubChem CID 100599716) has the molecular formula C22H25Cl2FN2O2 and a molecular weight of 439.36 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide
PubChem CID100599716
Molecular FormulaC22H25Cl2FN2O2
Molecular Weight439.36 g/mol
Exact Mass438.13
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F
InChIInChI=1S/C22H25Cl2FN2O2/c1-4-14(2)26-22(29)15(3)27(13-17-18(23)9-7-10-19(17)24)21(28)12-16-8-5-6-11-20(16)25/h5-11,14-15H,4,12-13H2,1-3H3,(H,26,29)/t14-,15-/m1/s1
InChIKeyPMTIAJDYMNITIV-HUUCEWRRSA-N
XLogP5.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.36
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]propanamide
CID 100599616
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 100599446
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide
CID 132713849
(2R)-2-[benzyl-[2-(2-fluorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100523888
2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132713835
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100575650
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 100599256
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 132702261
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100549776
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 100590975
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100575675
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100540923

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide (CID 100599716) is (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1F.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide?
The InChIKey is PMTIAJDYMNITIV-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H25Cl2FN2O2/c1-4-14(2)26-22(29)15(3)27(13-17-18(23)9-7-10-19(17)24)21(28)12-16-8-5-6-11-20(16)25/h5-11,14-15H,4,12-13H2,1-3H3,(H,26,29)/t14-,15-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide has a molecular weight of 439.36 g/mol, XLogP of 5.01, 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-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide is sourced from PubChem (CID 100599716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).