2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide

C26H32ClFN2O3S — CID 132620195

IUPAC2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C26H32ClFN2O3S/c1-3-24(26(32)29-19-9-4-5-10-19)30(15-18-8-6-11-20(14-18)33-2)25(31)17-34-16-21-22(27)12-7-13-23(21)28/h6-8,11-14,19,24H,3-5,9-10,15-17H2,1-2H3,(H,29,32)
InChIKeyOHZNRVVORJQPAD-UHFFFAOYSA-N
MW507.07 g/mol
LogP5.59
Rot. Bonds11

About 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide

2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide (PubChem CID 132620195) has the molecular formula C26H32ClFN2O3S and a molecular weight of 507.07 g/mol. Its IUPAC name is 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
PubChem CID132620195
Molecular FormulaC26H32ClFN2O3S
Molecular Weight507.07 g/mol
Exact Mass506.18
IUPAC Name2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C26H32ClFN2O3S/c1-3-24(26(32)29-19-9-4-5-10-19)30(15-18-8-6-11-20(14-18)33-2)25(31)17-34-16-21-22(27)12-7-13-23(21)28/h6-8,11-14,19,24H,3-5,9-10,15-17H2,1-2H3,(H,29,32)
InChIKeyOHZNRVVORJQPAD-UHFFFAOYSA-N
XLogP5.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.07
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132616054
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100743788
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132628528
(2S)-N-cyclohexyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100593669
(2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100569964
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100593725
(2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100588573
(2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100601923
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132628983
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132622581
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132712633
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100588644

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide (CID 132620195) is 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl.
What is the InChIKey of 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide?
The InChIKey is OHZNRVVORJQPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN2O3S/c1-3-24(26(32)29-19-9-4-5-10-19)30(15-18-8-6-11-20(14-18)33-2)25(31)17-34-16-21-22(27)12-7-13-23(21)28/h6-8,11-14,19,24H,3-5,9-10,15-17H2,1-2H3,(H,29,32).
What are the key properties of 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide?
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide has a molecular weight of 507.07 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132620195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).