1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]indole-2-carboxamide

C25H26F3N3O2 — CID 178074227

IUPAC1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]indole-2-carboxamide
SMILESCn1c(C(N)=O)cc2c(C3CCC(C(=O)NCc4cccc(C(F)(F)F)c4)CC3)cccc21
InChIInChI=1S/C25H26F3N3O2/c1-31-21-7-3-6-19(20(21)13-22(31)23(29)32)16-8-10-17(11-9-16)24(33)30-14-15-4-2-5-18(12-15)25(26,27)28/h2-7,12-13,16-17H,8-11,14H2,1H3,(H2,29,32)(H,30,33)
InChIKeyMTZAWIOLMUOSNK-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.89
Rot. Bonds5

About 1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]indole-2-carboxamide

1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]indole-2-carboxamide (PubChem CID 178074227) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]indole-2-carboxamide
PubChem CID178074227
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]indole-2-carboxamide
SMILESCn1c(C(N)=O)cc2c(C3CCC(C(=O)NCc4cccc(C(F)(F)F)c4)CC3)cccc21
InChIInChI=1S/C25H26F3N3O2/c1-31-21-7-3-6-19(20(21)13-22(31)23(29)32)16-8-10-17(11-9-16)24(33)30-14-15-4-2-5-18(12-15)25(26,27)28/h2-7,12-13,16-17H,8-11,14H2,1H3,(H2,29,32)(H,30,33)
InChIKeyMTZAWIOLMUOSNK-UHFFFAOYSA-N
XLogP4.89
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]indole-2-carboxamide?
The IUPAC name of 1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]indole-2-carboxamide (CID 178074227) is 1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]indole-2-carboxamide.
What is the SMILES notation for 1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]indole-2-carboxamide?
The canonical SMILES for 1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]indole-2-carboxamide is Cn1c(C(N)=O)cc2c(C3CCC(C(=O)NCc4cccc(C(F)(F)F)c4)CC3)cccc21.
What is the InChIKey of 1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]indole-2-carboxamide?
The InChIKey is MTZAWIOLMUOSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c1-31-21-7-3-6-19(20(21)13-22(31)23(29)32)16-8-10-17(11-9-16)24(33)30-14-15-4-2-5-18(12-15)25(26,27)28/h2-7,12-13,16-17H,8-11,14H2,1H3,(H2,29,32)(H,30,33).
What are the key properties of 1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]indole-2-carboxamide?
1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]indole-2-carboxamide has a molecular weight of 457.50 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]indole-2-carboxamide is sourced from PubChem (CID 178074227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).