N-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-bis(trifluoromethyl)benzamide

C27H25F7N2O — CID 4617614

IUPACN-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1cccn1Cc1cccc(F)c1)C1CCCCC1
InChIInChI=1S/C27H25F7N2O/c28-22-7-4-6-18(12-22)16-35-11-5-10-24(35)17-36(23-8-2-1-3-9-23)25(37)19-13-20(26(29,30)31)15-21(14-19)27(32,33)34/h4-7,10-15,23H,1-3,8-9,16-17H2
InChIKeyRZNMPWASNYJDAW-UHFFFAOYSA-N
MW526.50 g/mol
LogP7.69
Rot. Bonds6

About N-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-bis(trifluoromethyl)benzamide

N-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 4617614) has the molecular formula C27H25F7N2O and a molecular weight of 526.50 g/mol. Its IUPAC name is N-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID4617614
Molecular FormulaC27H25F7N2O
Molecular Weight526.50 g/mol
Exact Mass526.19
IUPAC NameN-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1cccn1Cc1cccc(F)c1)C1CCCCC1
InChIInChI=1S/C27H25F7N2O/c28-22-7-4-6-18(12-22)16-35-11-5-10-24(35)17-36(23-8-2-1-3-9-23)25(37)19-13-20(26(29,30)31)15-21(14-19)27(32,33)34/h4-7,10-15,23H,1-3,8-9,16-17H2
InChIKeyRZNMPWASNYJDAW-UHFFFAOYSA-N
XLogP7.69
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 42663039
N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-(trifluoromethyl)benzamide
CID 5126941
N-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,3-dimethylbutanamide
CID 3633409
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(trifluoromethyl)benzamide
CID 3986831
N-cyclohexyl-4-fluoro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42762619
N-cyclohexyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3394372
N-cyclohexyl-4-ethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 4552886
N-cyclohexyl-3,5-dimethoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3457406
1-cyclohexyl-3-(2-fluorophenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 4001174
1-cyclohexyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)urea
CID 4034399
N-[(1-benzylpyrrol-2-yl)methyl]-N-cyclopropyl-4-fluorobenzamide
CID 810218
1-cyclohexyl-3-(2,6-dimethylphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 3898974

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-bis(trifluoromethyl)benzamide (CID 4617614) is N-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-bis(trifluoromethyl)benzamide is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1cccn1Cc1cccc(F)c1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is RZNMPWASNYJDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F7N2O/c28-22-7-4-6-18(12-22)16-35-11-5-10-24(35)17-36(23-8-2-1-3-9-23)25(37)19-13-20(26(29,30)31)15-21(14-19)27(32,33)34/h4-7,10-15,23H,1-3,8-9,16-17H2.
What are the key properties of N-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
N-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 526.50 g/mol, XLogP of 7.69, 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-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 4617614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).