N-cyclohexyl-2-[ethyl-(2-phenylsulfanylacetyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide

C30H36FN3O2S — CID 4593704

IUPACN-cyclohexyl-2-[ethyl-(2-phenylsulfanylacetyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
SMILESCCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)CSc1ccccc1
InChIInChI=1S/C30H36FN3O2S/c1-2-32(30(36)23-37-28-13-7-4-8-14-28)22-29(35)34(26-10-5-3-6-11-26)21-27-12-9-19-33(27)20-24-15-17-25(31)18-16-24/h4,7-9,12-19,26H,2-3,5-6,10-11,20-23H2,1H3
InChIKeyCMXPZDGVFIDHLA-UHFFFAOYSA-N
MW521.70 g/mol
LogP5.98
Rot. Bonds11

About N-cyclohexyl-2-[ethyl-(2-phenylsulfanylacetyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide

N-cyclohexyl-2-[ethyl-(2-phenylsulfanylacetyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide (PubChem CID 4593704) has the molecular formula C30H36FN3O2S and a molecular weight of 521.70 g/mol. Its IUPAC name is N-cyclohexyl-2-[ethyl-(2-phenylsulfanylacetyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[ethyl-(2-phenylsulfanylacetyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
PubChem CID4593704
Molecular FormulaC30H36FN3O2S
Molecular Weight521.70 g/mol
Exact Mass521.25
IUPAC NameN-cyclohexyl-2-[ethyl-(2-phenylsulfanylacetyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
SMILESCCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)CSc1ccccc1
InChIInChI=1S/C30H36FN3O2S/c1-2-32(30(36)23-37-28-13-7-4-8-14-28)22-29(35)34(26-10-5-3-6-11-26)21-27-12-9-19-33(27)20-24-15-17-25(31)18-16-24/h4,7-9,12-19,26H,2-3,5-6,10-11,20-23H2,1H3
InChIKeyCMXPZDGVFIDHLA-UHFFFAOYSA-N
XLogP5.98
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-cyclohexyl-2-[ethyl-(2-phenylsulfanylacetyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide with MolForge

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Related Compounds

N-cyclohexyl-2-[ethyl-(2-phenoxyacetyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 3609787
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide
CID 3902306
(E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide
CID 6310722
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide
CID 3878110
2-[acetyl(pentyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 5001570
2-[acetyl(2-methylpropyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 3328550
N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-phenylbenzamide
CID 5023389
N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 4691785
N-cyclohexyl-4-fluoro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42762619
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide
CID 5132298
N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-ethylbenzamide
CID 3981119
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2,2-dimethylpropanamide
CID 4212787

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[ethyl-(2-phenylsulfanylacetyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[ethyl-(2-phenylsulfanylacetyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide (CID 4593704) is N-cyclohexyl-2-[ethyl-(2-phenylsulfanylacetyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[ethyl-(2-phenylsulfanylacetyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[ethyl-(2-phenylsulfanylacetyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide is CCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)CSc1ccccc1.
What is the InChIKey of N-cyclohexyl-2-[ethyl-(2-phenylsulfanylacetyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide?
The InChIKey is CMXPZDGVFIDHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O2S/c1-2-32(30(36)23-37-28-13-7-4-8-14-28)22-29(35)34(26-10-5-3-6-11-26)21-27-12-9-19-33(27)20-24-15-17-25(31)18-16-24/h4,7-9,12-19,26H,2-3,5-6,10-11,20-23H2,1H3.
What are the key properties of N-cyclohexyl-2-[ethyl-(2-phenylsulfanylacetyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide?
N-cyclohexyl-2-[ethyl-(2-phenylsulfanylacetyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide has a molecular weight of 521.70 g/mol, XLogP of 5.98, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[ethyl-(2-phenylsulfanylacetyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide is sourced from PubChem (CID 4593704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).