4-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]cyclohexane-1-carboxamide

C17H29F3N2O — CID 60604936

IUPAC4-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)NC2CCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C17H29F3N2O/c1-2-3-4-13-5-7-14(8-6-13)16(23)21-15-9-10-22(11-15)12-17(18,19)20/h13-15H,2-12H2,1H3,(H,21,23)
InChIKeyVJCSJARVDLNITL-UHFFFAOYSA-N
MW334.43 g/mol
LogP3.74
Rot. Bonds6

About 4-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]cyclohexane-1-carboxamide

4-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]cyclohexane-1-carboxamide (PubChem CID 60604936) has the molecular formula C17H29F3N2O and a molecular weight of 334.43 g/mol. Its IUPAC name is 4-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]cyclohexane-1-carboxamide
PubChem CID60604936
Molecular FormulaC17H29F3N2O
Molecular Weight334.43 g/mol
Exact Mass334.22
IUPAC Name4-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)NC2CCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C17H29F3N2O/c1-2-3-4-13-5-7-14(8-6-13)16(23)21-15-9-10-22(11-15)12-17(18,19)20/h13-15H,2-12H2,1H3,(H,21,23)
InChIKeyVJCSJARVDLNITL-UHFFFAOYSA-N
XLogP3.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]cyclohexane-1-carboxamide (CID 60604936) is 4-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)NC2CCN(CC(F)(F)F)C2)CC1.
What is the InChIKey of 4-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]cyclohexane-1-carboxamide?
The InChIKey is VJCSJARVDLNITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3N2O/c1-2-3-4-13-5-7-14(8-6-13)16(23)21-15-9-10-22(11-15)12-17(18,19)20/h13-15H,2-12H2,1H3,(H,21,23).
What are the key properties of 4-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]cyclohexane-1-carboxamide?
4-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]cyclohexane-1-carboxamide has a molecular weight of 334.43 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 60604936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).