3,4-dichloro-N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide

C26H28Cl2N2O — CID 42762652

IUPAC3,4-dichloro-N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
SMILESCc1cccc(Cn2cccc2CN(C(=O)c2ccc(Cl)c(Cl)c2)C2CCCCC2)c1
InChIInChI=1S/C26H28Cl2N2O/c1-19-7-5-8-20(15-19)17-29-14-6-11-23(29)18-30(22-9-3-2-4-10-22)26(31)21-12-13-24(27)25(28)16-21/h5-8,11-16,22H,2-4,9-10,17-18H2,1H3
InChIKeyNXRJPCYWPXPGDN-UHFFFAOYSA-N
MW455.43 g/mol
LogP7.13
Rot. Bonds6

About 3,4-dichloro-N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide

3,4-dichloro-N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide (PubChem CID 42762652) has the molecular formula C26H28Cl2N2O and a molecular weight of 455.43 g/mol. Its IUPAC name is 3,4-dichloro-N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
PubChem CID42762652
Molecular FormulaC26H28Cl2N2O
Molecular Weight455.43 g/mol
Exact Mass454.16
IUPAC Name3,4-dichloro-N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
SMILESCc1cccc(Cn2cccc2CN(C(=O)c2ccc(Cl)c(Cl)c2)C2CCCCC2)c1
InChIInChI=1S/C26H28Cl2N2O/c1-19-7-5-8-20(15-19)17-29-14-6-11-23(29)18-30(22-9-3-2-4-10-22)26(31)21-12-13-24(27)25(28)16-21/h5-8,11-16,22H,2-4,9-10,17-18H2,1H3
InChIKeyNXRJPCYWPXPGDN-UHFFFAOYSA-N
XLogP7.13
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.43
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclohexyl-4-ethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 4552886
N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-(trifluoromethyl)benzamide
CID 5126941
N-cyclohexyl-3,5-dimethoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3457406
3,4-dichloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
CID 3672650
N-cyclohexyl-4-fluoro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42762619
2-chloro-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42762993
3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 42663078
1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42762818
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylthiophene-2-carboxamide
CID 42762783
N-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 4617614
2,2-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 3965068
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-methoxyacetamide
CID 3972757

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide?
The IUPAC name of 3,4-dichloro-N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide (CID 42762652) is 3,4-dichloro-N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide is Cc1cccc(Cn2cccc2CN(C(=O)c2ccc(Cl)c(Cl)c2)C2CCCCC2)c1.
What is the InChIKey of 3,4-dichloro-N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide?
The InChIKey is NXRJPCYWPXPGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O/c1-19-7-5-8-20(15-19)17-29-14-6-11-23(29)18-30(22-9-3-2-4-10-22)26(31)21-12-13-24(27)25(28)16-21/h5-8,11-16,22H,2-4,9-10,17-18H2,1H3.
What are the key properties of 3,4-dichloro-N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide?
3,4-dichloro-N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide has a molecular weight of 455.43 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide is sourced from PubChem (CID 42762652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).