(4,4-difluoropyrrolidin-2-yl)-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone

C13H19F2N5O — CID 120955178

IUPAC(4,4-difluoropyrrolidin-2-yl)-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(C1CC(F)(F)CN1)N1CCC(Cn2ccnn2)CC1
InChIInChI=1S/C13H19F2N5O/c14-13(15)7-11(16-9-13)12(21)19-4-1-10(2-5-19)8-20-6-3-17-18-20/h3,6,10-11,16H,1-2,4-5,7-9H2
InChIKeyDDPYHKMCHPWXNV-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.51
Rot. Bonds3

About (4,4-difluoropyrrolidin-2-yl)-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone

(4,4-difluoropyrrolidin-2-yl)-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 120955178) has the molecular formula C13H19F2N5O and a molecular weight of 299.33 g/mol. Its IUPAC name is (4,4-difluoropyrrolidin-2-yl)-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropyrrolidin-2-yl)-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID120955178
Molecular FormulaC13H19F2N5O
Molecular Weight299.33 g/mol
Exact Mass299.16
IUPAC Name(4,4-difluoropyrrolidin-2-yl)-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(C1CC(F)(F)CN1)N1CCC(Cn2ccnn2)CC1
InChIInChI=1S/C13H19F2N5O/c14-13(15)7-11(16-9-13)12(21)19-4-1-10(2-5-19)8-20-6-3-17-18-20/h3,6,10-11,16H,1-2,4-5,7-9H2
InChIKeyDDPYHKMCHPWXNV-UHFFFAOYSA-N
XLogP0.51
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopentyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-3-piperidinecarboxamide
CID 72876563
(3R*,5S*)-5-(pyrrolidin-1-ylcarbonyl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]piperidine-3-carboxamide
CID 72840780
2-Fluoro-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 170519073
(1R,2S,5S)-N-[(1S)-1-cyano-2-(triazol-1-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170631595
(1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-(triazol-1-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 170631600
(1S,2S,5S)-N-[(1S)-1-cyano-2-(triazol-1-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170631668
(1S,2S,5S)-N-[(2S)-1-amino-1-oxo-3-(triazol-1-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 177899858
N-[2-(triazol-1-yl)ethyl]-5-(trifluoromethyl)piperidine-2-carboxamide
CID 114908989
N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)piperidine-2-carboxamide
CID 114908990
N-piperidin-4-yl-2-(triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 115348281
[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 120949577
(4,4-Difluoropyrrolidin-2-yl)-[3-(triazol-1-ylmethyl)piperidin-1-yl]methanone;hydrochloride
CID 120955136

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropyrrolidin-2-yl)-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (4,4-difluoropyrrolidin-2-yl)-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone (CID 120955178) is (4,4-difluoropyrrolidin-2-yl)-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4,4-difluoropyrrolidin-2-yl)-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4,4-difluoropyrrolidin-2-yl)-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone is O=C(C1CC(F)(F)CN1)N1CCC(Cn2ccnn2)CC1.
What is the InChIKey of (4,4-difluoropyrrolidin-2-yl)-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is DDPYHKMCHPWXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N5O/c14-13(15)7-11(16-9-13)12(21)19-4-1-10(2-5-19)8-20-6-3-17-18-20/h3,6,10-11,16H,1-2,4-5,7-9H2.
What are the key properties of (4,4-difluoropyrrolidin-2-yl)-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone?
(4,4-difluoropyrrolidin-2-yl)-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 299.33 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropyrrolidin-2-yl)-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 120955178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).