(3S)-1-[(1-methylpyrrol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

C14H20F3N3O — CID 97160135

IUPAC(3S)-1-[(1-methylpyrrol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCn1cccc1CN1CCC[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C14H20F3N3O/c1-19-6-3-5-12(19)9-20-7-2-4-11(8-20)13(21)18-10-14(15,16)17/h3,5-6,11H,2,4,7-10H2,1H3,(H,18,21)/t11-/m0/s1
InChIKeyBRAZHPHLXAERBP-NSHDSACASA-N
MW303.33 g/mol
LogP1.92
Rot. Bonds4

About (3S)-1-[(1-methylpyrrol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

(3S)-1-[(1-methylpyrrol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 97160135) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is (3S)-1-[(1-methylpyrrol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(1-methylpyrrol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID97160135
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name(3S)-1-[(1-methylpyrrol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCn1cccc1CN1CCC[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C14H20F3N3O/c1-19-6-3-5-12(19)9-20-7-2-4-11(8-20)13(21)18-10-14(15,16)17/h3,5-6,11H,2,4,7-10H2,1H3,(H,18,21)/t11-/m0/s1
InChIKeyBRAZHPHLXAERBP-NSHDSACASA-N
XLogP1.92
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1-methylpyrrol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(1-methylpyrrol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 97160135) is (3S)-1-[(1-methylpyrrol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(1-methylpyrrol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(1-methylpyrrol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is Cn1cccc1CN1CCC[C@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of (3S)-1-[(1-methylpyrrol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is BRAZHPHLXAERBP-NSHDSACASA-N. The full InChI is InChI=1S/C14H20F3N3O/c1-19-6-3-5-12(19)9-20-7-2-4-11(8-20)13(21)18-10-14(15,16)17/h3,5-6,11H,2,4,7-10H2,1H3,(H,18,21)/t11-/m0/s1.
What are the key properties of (3S)-1-[(1-methylpyrrol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
(3S)-1-[(1-methylpyrrol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 303.33 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1-methylpyrrol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 97160135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).