(6S)-N-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-5-azaspiro[2.4]heptane-6-carboxamide

C16H26F3N3O — CID 167922784

IUPAC(6S)-N-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCC(NC(=O)[C@@H]1CC2(CC2)CN1)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C16H26F3N3O/c1-11(12-2-6-22(7-3-12)10-16(17,18)19)21-14(23)13-8-15(4-5-15)9-20-13/h11-13,20H,2-10H2,1H3,(H,21,23)/t11?,13-/m0/s1
InChIKeyMMEXAOWVHIFRDQ-YUZLPWPTSA-N
MW333.40 g/mol
LogP1.91
Rot. Bonds4

About (6S)-N-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-5-azaspiro[2.4]heptane-6-carboxamide

(6S)-N-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 167922784) has the molecular formula C16H26F3N3O and a molecular weight of 333.40 g/mol. Its IUPAC name is (6S)-N-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID167922784
Molecular FormulaC16H26F3N3O
Molecular Weight333.40 g/mol
Exact Mass333.20
IUPAC Name(6S)-N-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCC(NC(=O)[C@@H]1CC2(CC2)CN1)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C16H26F3N3O/c1-11(12-2-6-22(7-3-12)10-16(17,18)19)21-14(23)13-8-15(4-5-15)9-20-13/h11-13,20H,2-10H2,1H3,(H,21,23)/t11?,13-/m0/s1
InChIKeyMMEXAOWVHIFRDQ-YUZLPWPTSA-N
XLogP1.91
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6S)-N-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-5-azaspiro[2.4]heptane-6-carboxamide with MolForge

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Related Compounds

WO2021250648, Example 1
CID 162396372
Descyano nirmatrelvir acetamide
CID 163421961
(1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169194204
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[2-(2-oxopyrrolidin-3-yl)ethyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 168291677
(1R,2S,5S)-6,6-dimethyl-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-yn-2-yl]-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 172462110
(7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide
CID 167518190
(1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 172637678
(1R,2S,5S)-N-[(2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 157010397
(2R)-2-cyclopropyl-N-methyl-2-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]acetamide
CID 75529694
6,6-Dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 66735461
N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-[1-(4,4,4-trifluorobutyl)-4-piperidinyl]propanamide
CID 45252513
2-(2,2,2-Trifluoroacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 21339029

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-5-azaspiro[2.4]heptane-6-carboxamide?
The IUPAC name of (6S)-N-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-5-azaspiro[2.4]heptane-6-carboxamide (CID 167922784) is (6S)-N-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-5-azaspiro[2.4]heptane-6-carboxamide.
What is the SMILES notation for (6S)-N-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-5-azaspiro[2.4]heptane-6-carboxamide?
The canonical SMILES for (6S)-N-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-5-azaspiro[2.4]heptane-6-carboxamide is CC(NC(=O)[C@@H]1CC2(CC2)CN1)C1CCN(CC(F)(F)F)CC1.
What is the InChIKey of (6S)-N-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-5-azaspiro[2.4]heptane-6-carboxamide?
The InChIKey is MMEXAOWVHIFRDQ-YUZLPWPTSA-N. The full InChI is InChI=1S/C16H26F3N3O/c1-11(12-2-6-22(7-3-12)10-16(17,18)19)21-14(23)13-8-15(4-5-15)9-20-13/h11-13,20H,2-10H2,1H3,(H,21,23)/t11?,13-/m0/s1.
What are the key properties of (6S)-N-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-5-azaspiro[2.4]heptane-6-carboxamide?
(6S)-N-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 333.40 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 167922784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).