(2S)-N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide

C28H28Cl3FN2O2 — CID 100706250

IUPAC(2S)-N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C28H28Cl3FN2O2/c1-2-3-15-33-28(36)26(16-19-9-5-4-6-10-19)34(18-21-23(30)11-7-12-24(21)31)27(35)17-20-22(29)13-8-14-25(20)32/h4-14,26H,2-3,15-18H2,1H3,(H,33,36)/t26-/m0/s1
InChIKeyROKVXYNHMLVNGH-SANMLTNESA-N
MW549.90 g/mol
LogP6.88
Rot. Bonds11

About (2S)-N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100706250) has the molecular formula C28H28Cl3FN2O2 and a molecular weight of 549.90 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100706250
Molecular FormulaC28H28Cl3FN2O2
Molecular Weight549.90 g/mol
Exact Mass548.12
IUPAC Name(2S)-N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C28H28Cl3FN2O2/c1-2-3-15-33-28(36)26(16-19-9-5-4-6-10-19)34(18-21-23(30)11-7-12-24(21)31)27(35)17-20-22(29)13-8-14-25(20)32/h4-14,26H,2-3,15-18H2,1H3,(H,33,36)/t26-/m0/s1
InChIKeyROKVXYNHMLVNGH-SANMLTNESA-N
XLogP6.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.90
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133204493
2-[(4-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206643
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100697862
(2S)-2-[benzyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585371
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100641892
(2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100545808
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132617717
(2R)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100616498
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154168
(2R)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100688664
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132617718
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133207448

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 100706250) is (2S)-N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of (2S)-N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is ROKVXYNHMLVNGH-SANMLTNESA-N. The full InChI is InChI=1S/C28H28Cl3FN2O2/c1-2-3-15-33-28(36)26(16-19-9-5-4-6-10-19)34(18-21-23(30)11-7-12-24(21)31)27(35)17-20-22(29)13-8-14-25(20)32/h4-14,26H,2-3,15-18H2,1H3,(H,33,36)/t26-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 549.90 g/mol, XLogP of 6.88, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100706250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).