N-cyclohexyl-1-[N-prop-2-ynoyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide

C23H27F3N2O2 — CID 44621464

IUPACN-cyclohexyl-1-[N-prop-2-ynoyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
SMILESC#CC(=O)N(c1cccc(C(F)(F)F)c1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIInChI=1S/C23H27F3N2O2/c1-2-20(29)28(19-13-9-10-17(16-19)23(24,25)26)22(14-7-4-8-15-22)21(30)27-18-11-5-3-6-12-18/h1,9-10,13,16,18H,3-8,11-12,14-15H2,(H,27,30)
InChIKeyYIQYRCVYEHWXSW-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.82
Rot. Bonds4

About N-cyclohexyl-1-[N-prop-2-ynoyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide

N-cyclohexyl-1-[N-prop-2-ynoyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide (PubChem CID 44621464) has the molecular formula C23H27F3N2O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is N-cyclohexyl-1-[N-prop-2-ynoyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-1-[N-prop-2-ynoyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
PubChem CID44621464
Molecular FormulaC23H27F3N2O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC NameN-cyclohexyl-1-[N-prop-2-ynoyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
SMILESC#CC(=O)N(c1cccc(C(F)(F)F)c1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIInChI=1S/C23H27F3N2O2/c1-2-20(29)28(19-13-9-10-17(16-19)23(24,25)26)22(14-7-4-8-15-22)21(30)27-18-11-5-3-6-12-18/h1,9-10,13,16,18H,3-8,11-12,14-15H2,(H,27,30)
InChIKeyYIQYRCVYEHWXSW-UHFFFAOYSA-N
XLogP4.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-[N-prop-2-ynoyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide?
The IUPAC name of N-cyclohexyl-1-[N-prop-2-ynoyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide (CID 44621464) is N-cyclohexyl-1-[N-prop-2-ynoyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-cyclohexyl-1-[N-prop-2-ynoyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide?
The canonical SMILES for N-cyclohexyl-1-[N-prop-2-ynoyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide is C#CC(=O)N(c1cccc(C(F)(F)F)c1)C1(C(=O)NC2CCCCC2)CCCCC1.
What is the InChIKey of N-cyclohexyl-1-[N-prop-2-ynoyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide?
The InChIKey is YIQYRCVYEHWXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O2/c1-2-20(29)28(19-13-9-10-17(16-19)23(24,25)26)22(14-7-4-8-15-22)21(30)27-18-11-5-3-6-12-18/h1,9-10,13,16,18H,3-8,11-12,14-15H2,(H,27,30).
What are the key properties of N-cyclohexyl-1-[N-prop-2-ynoyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide?
N-cyclohexyl-1-[N-prop-2-ynoyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide has a molecular weight of 420.48 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-[N-prop-2-ynoyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide is sourced from PubChem (CID 44621464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).