(4,4-difluorocyclohexyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

C14H20F2N4O2 — CID 128985293

IUPAC(4,4-difluorocyclohexyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C14H20F2N4O2/c1-22-10-6-11(12-17-8-18-19-12)20(7-10)13(21)9-2-4-14(15,16)5-3-9/h8-11H,2-7H2,1H3,(H,17,18,19)/t10-,11+/m1/s1
InChIKeyJNXQWQHVAXGAQL-MNOVXSKESA-N
MW314.34 g/mol
LogP1.92
Rot. Bonds3

About (4,4-difluorocyclohexyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

(4,4-difluorocyclohexyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 128985293) has the molecular formula C14H20F2N4O2 and a molecular weight of 314.34 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID128985293
Molecular FormulaC14H20F2N4O2
Molecular Weight314.34 g/mol
Exact Mass314.16
IUPAC Name(4,4-difluorocyclohexyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C14H20F2N4O2/c1-22-10-6-11(12-17-8-18-19-12)20(7-10)13(21)9-2-4-14(15,16)5-3-9/h8-11H,2-7H2,1H3,(H,17,18,19)/t10-,11+/m1/s1
InChIKeyJNXQWQHVAXGAQL-MNOVXSKESA-N
XLogP1.92
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4,4-difluorocyclohexyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (CID 128985293) is (4,4-difluorocyclohexyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4,4-difluorocyclohexyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4,4-difluorocyclohexyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)C2CCC(F)(F)CC2)C1.
What is the InChIKey of (4,4-difluorocyclohexyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is JNXQWQHVAXGAQL-MNOVXSKESA-N. The full InChI is InChI=1S/C14H20F2N4O2/c1-22-10-6-11(12-17-8-18-19-12)20(7-10)13(21)9-2-4-14(15,16)5-3-9/h8-11H,2-7H2,1H3,(H,17,18,19)/t10-,11+/m1/s1.
What are the key properties of (4,4-difluorocyclohexyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
(4,4-difluorocyclohexyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 314.34 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 128985293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).