4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride

C9H14ClF2N5O — CID 120954860

IUPAC4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(NC(=O)C1CC(F)(F)CN1)c1ncn[nH]1.Cl
InChIInChI=1S/C9H13F2N5O.ClH/c1-5(7-13-4-14-16-7)15-8(17)6-2-9(10,11)3-12-6;/h4-6,12H,2-3H2,1H3,(H,15,17)(H,13,14,16);1H
InChIKeyDZOTXEHSNJQHNP-UHFFFAOYSA-N
MW281.69 g/mol
LogP0.40
Rot. Bonds3

About 4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride

4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 120954860) has the molecular formula C9H14ClF2N5O and a molecular weight of 281.69 g/mol. Its IUPAC name is 4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID120954860
Molecular FormulaC9H14ClF2N5O
Molecular Weight281.69 g/mol
Exact Mass281.09
IUPAC Name4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(NC(=O)C1CC(F)(F)CN1)c1ncn[nH]1.Cl
InChIInChI=1S/C9H13F2N5O.ClH/c1-5(7-13-4-14-16-7)15-8(17)6-2-9(10,11)3-12-6;/h4-6,12H,2-3H2,1H3,(H,15,17)(H,13,14,16);1H
InChIKeyDZOTXEHSNJQHNP-UHFFFAOYSA-N
XLogP0.40
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(acetamidomethyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134798160
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 53522435
4,4,4-trifluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]butanamide
CID 99959987
(2S)-2-acetamido-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pentanamide
CID 125518704
4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 65711584
4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 65711979
N-({(2S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl}methyl)propanamide
CID 70764137
3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}propanamide
CID 70767089
4,4,4-Trifluoro-N-[1-(5-methyl-1H-1,2,4-triazol-3-YL)ethyl]butanamide
CID 77097805
3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(4-fluoropyrrolidin-2-yl)methyl]propanamide
CID 78085585
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 79040792
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 79260665

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of 4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride (CID 120954860) is 4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride is CC(NC(=O)C1CC(F)(F)CN1)c1ncn[nH]1.Cl.
What is the InChIKey of 4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is DZOTXEHSNJQHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N5O.ClH/c1-5(7-13-4-14-16-7)15-8(17)6-2-9(10,11)3-12-6;/h4-6,12H,2-3H2,1H3,(H,15,17)(H,13,14,16);1H.
What are the key properties of 4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride?
4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 281.69 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 120954860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).