4-chloro-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]pyrrole-2-carboxamide

C14H19ClF3N3O — CID 122159094

IUPAC4-chloro-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]pyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)NCC1CCCN(CC(F)(F)F)C1
InChIInChI=1S/C14H19ClF3N3O/c1-20-8-11(15)5-12(20)13(22)19-6-10-3-2-4-21(7-10)9-14(16,17)18/h5,8,10H,2-4,6-7,9H2,1H3,(H,19,22)
InChIKeyWOWGDBLOYFFOLE-UHFFFAOYSA-N
MW337.77 g/mol
LogP2.68
Rot. Bonds4

About 4-chloro-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]pyrrole-2-carboxamide

4-chloro-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]pyrrole-2-carboxamide (PubChem CID 122159094) has the molecular formula C14H19ClF3N3O and a molecular weight of 337.77 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]pyrrole-2-carboxamide
PubChem CID122159094
Molecular FormulaC14H19ClF3N3O
Molecular Weight337.77 g/mol
Exact Mass337.12
IUPAC Name4-chloro-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]pyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)NCC1CCCN(CC(F)(F)F)C1
InChIInChI=1S/C14H19ClF3N3O/c1-20-8-11(15)5-12(20)13(22)19-6-10-3-2-4-21(7-10)9-14(16,17)18/h5,8,10H,2-4,6-7,9H2,1H3,(H,19,22)
InChIKeyWOWGDBLOYFFOLE-UHFFFAOYSA-N
XLogP2.68
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]pyrrole-2-carboxamide (CID 122159094) is 4-chloro-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]pyrrole-2-carboxamide is Cn1cc(Cl)cc1C(=O)NCC1CCCN(CC(F)(F)F)C1.
What is the InChIKey of 4-chloro-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]pyrrole-2-carboxamide?
The InChIKey is WOWGDBLOYFFOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3N3O/c1-20-8-11(15)5-12(20)13(22)19-6-10-3-2-4-21(7-10)9-14(16,17)18/h5,8,10H,2-4,6-7,9H2,1H3,(H,19,22).
What are the key properties of 4-chloro-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]pyrrole-2-carboxamide?
4-chloro-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]pyrrole-2-carboxamide has a molecular weight of 337.77 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 122159094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).