2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C30H30Cl3FN2O2S — CID 133250941

IUPAC2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C30H30Cl3FN2O2S/c31-22-14-13-21(26(33)16-22)17-36(29(37)19-39-18-24-25(32)11-6-12-27(24)34)28(15-20-7-2-1-3-8-20)30(38)35-23-9-4-5-10-23/h1-3,6-8,11-14,16,23,28H,4-5,9-10,15,17-19H2,(H,35,38)
InChIKeyDVERZDJSRRYLGN-UHFFFAOYSA-N
MW608.01 g/mol
LogP7.72
Rot. Bonds11

About 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133250941) has the molecular formula C30H30Cl3FN2O2S and a molecular weight of 608.01 g/mol. Its IUPAC name is 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133250941
Molecular FormulaC30H30Cl3FN2O2S
Molecular Weight608.01 g/mol
Exact Mass606.11
IUPAC Name2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C30H30Cl3FN2O2S/c31-22-14-13-21(26(33)16-22)17-36(29(37)19-39-18-24-25(32)11-6-12-27(24)34)28(15-20-7-2-1-3-8-20)30(38)35-23-9-4-5-10-23/h1-3,6-8,11-14,16,23,28H,4-5,9-10,15,17-19H2,(H,35,38)
InChIKeyDVERZDJSRRYLGN-UHFFFAOYSA-N
XLogP7.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.01
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100642170
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133251224
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177579
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100528709
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100648682
(2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100569964
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133251184
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253478
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100648728
2-[(3-bromophenyl)methyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252823
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133264365
(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100509148

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133250941) is 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1c(F)cccc1Cl.
What is the InChIKey of 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is DVERZDJSRRYLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl3FN2O2S/c31-22-14-13-21(26(33)16-22)17-36(29(37)19-39-18-24-25(32)11-6-12-27(24)34)28(15-20-7-2-1-3-8-20)30(38)35-23-9-4-5-10-23/h1-3,6-8,11-14,16,23,28H,4-5,9-10,15,17-19H2,(H,35,38).
What are the key properties of 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 608.01 g/mol, XLogP of 7.72, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133250941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).