N-[[(2S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]propanamide

C13H19ClFN5O2 — CID 70764137

IUPACN-[[(2S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]propanamide
SMILESCCC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)CCc1nc(Cl)n[nH]1
InChIInChI=1S/C13H19ClFN5O2/c1-2-11(21)16-6-9-5-8(15)7-20(9)12(22)4-3-10-17-13(14)19-18-10/h8-9H,2-7H2,1H3,(H,16,21)(H,17,18,19)/t8-,9-/m0/s1
InChIKeyYRPJXWBAGGUWCN-IUCAKERBSA-N
MW331.78 g/mol
LogP0.86
Rot. Bonds6

About N-[[(2S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]propanamide

N-[[(2S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]propanamide (PubChem CID 70764137) has the molecular formula C13H19ClFN5O2 and a molecular weight of 331.78 g/mol. Its IUPAC name is N-[[(2S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]propanamide.

Molecular Properties

Compound NameN-[[(2S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]propanamide
PubChem CID70764137
Molecular FormulaC13H19ClFN5O2
Molecular Weight331.78 g/mol
Exact Mass331.12
IUPAC NameN-[[(2S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]propanamide
SMILESCCC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)CCc1nc(Cl)n[nH]1
InChIInChI=1S/C13H19ClFN5O2/c1-2-11(21)16-6-9-5-8(15)7-20(9)12(22)4-3-10-17-13(14)19-18-10/h8-9H,2-7H2,1H3,(H,16,21)(H,17,18,19)/t8-,9-/m0/s1
InChIKeyYRPJXWBAGGUWCN-IUCAKERBSA-N
XLogP0.86
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]propanamide?
The IUPAC name of N-[[(2S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]propanamide (CID 70764137) is N-[[(2S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]propanamide.
What is the SMILES notation for N-[[(2S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]propanamide?
The canonical SMILES for N-[[(2S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]propanamide is CCC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)CCc1nc(Cl)n[nH]1.
What is the InChIKey of N-[[(2S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]propanamide?
The InChIKey is YRPJXWBAGGUWCN-IUCAKERBSA-N. The full InChI is InChI=1S/C13H19ClFN5O2/c1-2-11(21)16-6-9-5-8(15)7-20(9)12(22)4-3-10-17-13(14)19-18-10/h8-9H,2-7H2,1H3,(H,16,21)(H,17,18,19)/t8-,9-/m0/s1.
What are the key properties of N-[[(2S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]propanamide?
N-[[(2S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]propanamide has a molecular weight of 331.78 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]propanamide is sourced from PubChem (CID 70764137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).