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

C23H28ClFN2O2 — CID 100540923

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C23H28ClFN2O2/c1-5-16(3)26-23(29)17(4)27(14-18-9-6-8-15(2)12-18)22(28)13-19-20(24)10-7-11-21(19)25/h6-12,16-17H,5,13-14H2,1-4H3,(H,26,29)/t16-,17-/m1/s1
InChIKeyDCWDKDKUOROOGE-IAGOWNOFSA-N
MW418.94 g/mol
LogP4.66
Rot. Bonds8

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

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (PubChem CID 100540923) has the molecular formula C23H28ClFN2O2 and a molecular weight of 418.94 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
PubChem CID100540923
Molecular FormulaC23H28ClFN2O2
Molecular Weight418.94 g/mol
Exact Mass418.18
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C23H28ClFN2O2/c1-5-16(3)26-23(29)17(4)27(14-18-9-6-8-15(2)12-18)22(28)13-19-20(24)10-7-11-21(19)25/h6-12,16-17H,5,13-14H2,1-4H3,(H,26,29)/t16-,17-/m1/s1
InChIKeyDCWDKDKUOROOGE-IAGOWNOFSA-N
XLogP4.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.94
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(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
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 100590975
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100575650
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide
CID 100567090
N-butan-2-yl-2-[[2-(3-chlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132705654
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100677093
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100624577
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100540743
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-(2-phenylethyl)amino]propanamide
CID 100640144
N-butan-2-yl-2-[3-(2-chlorophenyl)propanoyl-[(3-methylphenyl)methyl]amino]propanamide
CID 132708082
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100575675

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (CID 100540923) is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)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-methylphenyl)methyl]amino]propanamide?
The InChIKey is DCWDKDKUOROOGE-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H28ClFN2O2/c1-5-16(3)26-23(29)17(4)27(14-18-9-6-8-15(2)12-18)22(28)13-19-20(24)10-7-11-21(19)25/h6-12,16-17H,5,13-14H2,1-4H3,(H,26,29)/t16-,17-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide has a molecular weight of 418.94 g/mol, XLogP of 4.66, 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-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100540923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).