(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide

C11H16F3N5O2 — CID 138000497

IUPAC(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)N[C@H](C)C(F)(F)F)C1
InChIInChI=1S/C11H16F3N5O2/c1-6(11(12,13)14)17-10(20)19-4-7(21-2)3-8(19)9-15-5-16-18-9/h5-8H,3-4H2,1-2H3,(H,17,20)(H,15,16,18)/t6-,7-,8+/m1/s1
InChIKeyVEQDMTBQCPWYFS-PRJMDXOYSA-N
MW307.28 g/mol
LogP1.23
Rot. Bonds3

About (2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide

(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide (PubChem CID 138000497) has the molecular formula C11H16F3N5O2 and a molecular weight of 307.28 g/mol. Its IUPAC name is (2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide
PubChem CID138000497
Molecular FormulaC11H16F3N5O2
Molecular Weight307.28 g/mol
Exact Mass307.13
IUPAC Name(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)N[C@H](C)C(F)(F)F)C1
InChIInChI=1S/C11H16F3N5O2/c1-6(11(12,13)14)17-10(20)19-4-7(21-2)3-8(19)9-15-5-16-18-9/h5-8H,3-4H2,1-2H3,(H,17,20)(H,15,16,18)/t6-,7-,8+/m1/s1
InChIKeyVEQDMTBQCPWYFS-PRJMDXOYSA-N
XLogP1.23
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide (CID 138000497) is (2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)N[C@H](C)C(F)(F)F)C1.
What is the InChIKey of (2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide?
The InChIKey is VEQDMTBQCPWYFS-PRJMDXOYSA-N. The full InChI is InChI=1S/C11H16F3N5O2/c1-6(11(12,13)14)17-10(20)19-4-7(21-2)3-8(19)9-15-5-16-18-9/h5-8H,3-4H2,1-2H3,(H,17,20)(H,15,16,18)/t6-,7-,8+/m1/s1.
What are the key properties of (2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide?
(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 307.28 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 138000497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).