2-[(3-bromophenyl)methyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C31H33BrClFN2O2S — CID 133252823

IUPAC2-[(3-bromophenyl)methyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C31H33BrClFN2O2S/c32-24-12-7-11-23(17-24)19-36(30(37)21-39-20-26-27(33)15-8-16-28(26)34)29(18-22-9-3-1-4-10-22)31(38)35-25-13-5-2-6-14-25/h1,3-4,7-12,15-17,25,29H,2,5-6,13-14,18-21H2,(H,35,38)
InChIKeySCHZLIWFYUBTTG-UHFFFAOYSA-N
MW632.04 g/mol
LogP7.56
Rot. Bonds11

About 2-[(3-bromophenyl)methyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[(3-bromophenyl)methyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133252823) has the molecular formula C31H33BrClFN2O2S and a molecular weight of 632.04 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133252823
Molecular FormulaC31H33BrClFN2O2S
Molecular Weight632.04 g/mol
Exact Mass630.11
IUPAC Name2-[(3-bromophenyl)methyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C31H33BrClFN2O2S/c32-24-12-7-11-23(17-24)19-36(30(37)21-39-20-26-27(33)15-8-16-28(26)34)29(18-22-9-3-1-4-10-22)31(38)35-25-13-5-2-6-14-25/h1,3-4,7-12,15-17,25,29H,2,5-6,13-14,18-21H2,(H,35,38)
InChIKeySCHZLIWFYUBTTG-UHFFFAOYSA-N
XLogP7.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.04
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177579
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523401
(2S)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100522993
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176594
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133264365
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133250941
(2S)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100631965
2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252812
(2S)-2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523973
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133212586
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100522368
2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247858

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133252823) is 2-[(3-bromophenyl)methyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSCc1c(F)cccc1Cl.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is SCHZLIWFYUBTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrClFN2O2S/c32-24-12-7-11-23(17-24)19-36(30(37)21-39-20-26-27(33)15-8-16-28(26)34)29(18-22-9-3-1-4-10-22)31(38)35-25-13-5-2-6-14-25/h1,3-4,7-12,15-17,25,29H,2,5-6,13-14,18-21H2,(H,35,38).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[(3-bromophenyl)methyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 632.04 g/mol, XLogP of 7.56, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133252823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).