(3S)-3-methoxy-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide

C11H16F3N5O2 — CID 167913466

IUPAC(3S)-3-methoxy-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide
SMILESCO[C@H]1CCN(C(=O)NCC(n2cncn2)C(F)(F)F)C1
InChIInChI=1S/C11H16F3N5O2/c1-21-8-2-3-18(5-8)10(20)16-4-9(11(12,13)14)19-7-15-6-17-19/h6-9H,2-5H2,1H3,(H,16,20)/t8-,9?/m0/s1
InChIKeyOOJXCTYAXYAGQV-IENPIDJESA-N
MW307.28 g/mol
LogP0.81
Rot. Bonds4

About (3S)-3-methoxy-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide

(3S)-3-methoxy-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide (PubChem CID 167913466) has the molecular formula C11H16F3N5O2 and a molecular weight of 307.28 g/mol. Its IUPAC name is (3S)-3-methoxy-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-methoxy-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide
PubChem CID167913466
Molecular FormulaC11H16F3N5O2
Molecular Weight307.28 g/mol
Exact Mass307.13
IUPAC Name(3S)-3-methoxy-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide
SMILESCO[C@H]1CCN(C(=O)NCC(n2cncn2)C(F)(F)F)C1
InChIInChI=1S/C11H16F3N5O2/c1-21-8-2-3-18(5-8)10(20)16-4-9(11(12,13)14)19-7-15-6-17-19/h6-9H,2-5H2,1H3,(H,16,20)/t8-,9?/m0/s1
InChIKeyOOJXCTYAXYAGQV-IENPIDJESA-N
XLogP0.81
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methoxy-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-methoxy-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide (CID 167913466) is (3S)-3-methoxy-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-methoxy-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-methoxy-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide is CO[C@H]1CCN(C(=O)NCC(n2cncn2)C(F)(F)F)C1.
What is the InChIKey of (3S)-3-methoxy-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide?
The InChIKey is OOJXCTYAXYAGQV-IENPIDJESA-N. The full InChI is InChI=1S/C11H16F3N5O2/c1-21-8-2-3-18(5-8)10(20)16-4-9(11(12,13)14)19-7-15-6-17-19/h6-9H,2-5H2,1H3,(H,16,20)/t8-,9?/m0/s1.
What are the key properties of (3S)-3-methoxy-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide?
(3S)-3-methoxy-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide has a molecular weight of 307.28 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methoxy-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 167913466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).