(2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide

C22H24Cl3FN2O2 — CID 100603912

IUPAC(2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C22H24Cl3FN2O2/c1-3-11-27-22(30)20(4-2)28(13-15-17(24)7-5-8-18(15)25)21(29)12-14-16(23)9-6-10-19(14)26/h5-10,20H,3-4,11-13H2,1-2H3,(H,27,30)/t20-/m1/s1
InChIKeyJWANNELXYYOXBZ-HXUWFJFHSA-N
MW473.80 g/mol
LogP5.66
Rot. Bonds9

About (2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide

(2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100603912) has the molecular formula C22H24Cl3FN2O2 and a molecular weight of 473.80 g/mol. Its IUPAC name is (2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID100603912
Molecular FormulaC22H24Cl3FN2O2
Molecular Weight473.80 g/mol
Exact Mass472.09
IUPAC Name(2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C22H24Cl3FN2O2/c1-3-11-27-22(30)20(4-2)28(13-15-17(24)7-5-8-18(15)25)21(29)12-14-16(23)9-6-10-19(14)26/h5-10,20H,3-4,11-13H2,1-2H3,(H,27,30)/t20-/m1/s1
InChIKeyJWANNELXYYOXBZ-HXUWFJFHSA-N
XLogP5.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
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

2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-propylbutanamide
CID 132671797
(2R)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100603825
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-propylbutanamide
CID 100603806
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132619389
(2S)-2-[(2-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylbutanamide
CID 100570768
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide
CID 132663911
(2S)-2-[[2-(3-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100603856
(2S)-N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100706250
N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133204493
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide
CID 100604004
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596535
(2R)-2-[benzyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100653599

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide (CID 100603912) is (2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of (2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is JWANNELXYYOXBZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24Cl3FN2O2/c1-3-11-27-22(30)20(4-2)28(13-15-17(24)7-5-8-18(15)25)21(29)12-14-16(23)9-6-10-19(14)26/h5-10,20H,3-4,11-13H2,1-2H3,(H,27,30)/t20-/m1/s1.
What are the key properties of (2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide?
(2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 473.80 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100603912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).