N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-(trifluoromethyl)benzamide

C27H29F3N2O — CID 5126941

IUPACN-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESCc1cccc(Cn2cccc2CN(C(=O)c2cccc(C(F)(F)F)c2)C2CCCCC2)c1
InChIInChI=1S/C27H29F3N2O/c1-20-8-5-9-21(16-20)18-31-15-7-14-25(31)19-32(24-12-3-2-4-13-24)26(33)22-10-6-11-23(17-22)27(28,29)30/h5-11,14-17,24H,2-4,12-13,18-19H2,1H3
InChIKeyPUDSHWBGAXYJRM-UHFFFAOYSA-N
MW454.54 g/mol
LogP6.84
Rot. Bonds6

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

N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 5126941) has the molecular formula C27H29F3N2O and a molecular weight of 454.54 g/mol. Its IUPAC name is N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-(trifluoromethyl)benzamide
PubChem CID5126941
Molecular FormulaC27H29F3N2O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC NameN-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESCc1cccc(Cn2cccc2CN(C(=O)c2cccc(C(F)(F)F)c2)C2CCCCC2)c1
InChIInChI=1S/C27H29F3N2O/c1-20-8-5-9-21(16-20)18-31-15-7-14-25(31)19-32(24-12-3-2-4-13-24)26(33)22-10-6-11-23(17-22)27(28,29)30/h5-11,14-17,24H,2-4,12-13,18-19H2,1H3
InChIKeyPUDSHWBGAXYJRM-UHFFFAOYSA-N
XLogP6.84
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.54
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(trifluoromethyl)benzamide
CID 3986831
1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42762818
3,4-dichloro-N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42762652
N-cyclohexyl-4-ethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 4552886
N-cyclohexyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3394372
N-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 4617614
N-cyclohexyl-3,5-dimethoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3457406
N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 42663039
1-cyclohexyl-3-(2,6-dimethylphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 3898974
3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 42663078
1-cyclohexyl-3-(2-fluorophenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 4001174
N-cyclohexyl-4-fluoro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42762619

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-(trifluoromethyl)benzamide (CID 5126941) is N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-(trifluoromethyl)benzamide is Cc1cccc(Cn2cccc2CN(C(=O)c2cccc(C(F)(F)F)c2)C2CCCCC2)c1.
What is the InChIKey of N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PUDSHWBGAXYJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O/c1-20-8-5-9-21(16-20)18-31-15-7-14-25(31)19-32(24-12-3-2-4-13-24)26(33)22-10-6-11-23(17-22)27(28,29)30/h5-11,14-17,24H,2-4,12-13,18-19H2,1H3.
What are the key properties of N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-(trifluoromethyl)benzamide?
N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 454.54 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 5126941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).