(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide

C21H23Cl2FN2O3 — CID 100710937

IUPAC(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1F
InChIInChI=1S/C21H23Cl2FN2O3/c1-13(2)25-21(28)14(3)26(11-15-16(22)7-6-8-17(15)23)20(27)12-29-19-10-5-4-9-18(19)24/h4-10,13-14H,11-12H2,1-3H3,(H,25,28)/t14-/m0/s1
InChIKeyQSXARARHKZRGRU-AWEZNQCLSA-N
MW441.33 g/mol
LogP4.45
Rot. Bonds8

About (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100710937) has the molecular formula C21H23Cl2FN2O3 and a molecular weight of 441.33 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID100710937
Molecular FormulaC21H23Cl2FN2O3
Molecular Weight441.33 g/mol
Exact Mass440.11
IUPAC Name(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1F
InChIInChI=1S/C21H23Cl2FN2O3/c1-13(2)25-21(28)14(3)26(11-15-16(22)7-6-8-17(15)23)20(27)12-29-19-10-5-4-9-18(19)24/h4-10,13-14H,11-12H2,1-3H3,(H,25,28)/t14-/m0/s1
InChIKeyQSXARARHKZRGRU-AWEZNQCLSA-N
XLogP4.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 132671264
2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154157
(2S)-2-[benzyl-[2-(2-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100647222
N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132722735
2-[(2-chlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide
CID 132656883
2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-ethylbutanamide
CID 132672258
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132688333
2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 132671280
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide
CID 100591369
(2S)-2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100645001
(2R)-2-[[2-(2-fluorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100715577
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100708951

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide (CID 100710937) is (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1F.
What is the InChIKey of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is QSXARARHKZRGRU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23Cl2FN2O3/c1-13(2)25-21(28)14(3)26(11-15-16(22)7-6-8-17(15)23)20(27)12-29-19-10-5-4-9-18(19)24/h4-10,13-14H,11-12H2,1-3H3,(H,25,28)/t14-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 441.33 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100710937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).