(3S)-4-(2,2-difluoroethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]morpholine-3-carboxamide

C13H20F2N4O2 — CID 164633673

IUPAC(3S)-4-(2,2-difluoroethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]morpholine-3-carboxamide
SMILESCn1ccc(CCNC(=O)[C@@H]2COCCN2CC(F)F)n1
InChIInChI=1S/C13H20F2N4O2/c1-18-5-3-10(17-18)2-4-16-13(20)11-9-21-7-6-19(11)8-12(14)15/h3,5,11-12H,2,4,6-9H2,1H3,(H,16,20)/t11-/m0/s1
InChIKeySORDLIBCWZGXSJ-NSHDSACASA-N
MW302.32 g/mol
LogP0.04
Rot. Bonds6

About (3S)-4-(2,2-difluoroethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]morpholine-3-carboxamide

(3S)-4-(2,2-difluoroethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]morpholine-3-carboxamide (PubChem CID 164633673) has the molecular formula C13H20F2N4O2 and a molecular weight of 302.32 g/mol. Its IUPAC name is (3S)-4-(2,2-difluoroethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-(2,2-difluoroethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]morpholine-3-carboxamide
PubChem CID164633673
Molecular FormulaC13H20F2N4O2
Molecular Weight302.32 g/mol
Exact Mass302.16
IUPAC Name(3S)-4-(2,2-difluoroethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]morpholine-3-carboxamide
SMILESCn1ccc(CCNC(=O)[C@@H]2COCCN2CC(F)F)n1
InChIInChI=1S/C13H20F2N4O2/c1-18-5-3-10(17-18)2-4-16-13(20)11-9-21-7-6-19(11)8-12(14)15/h3,5,11-12H,2,4,6-9H2,1H3,(H,16,20)/t11-/m0/s1
InChIKeySORDLIBCWZGXSJ-NSHDSACASA-N
XLogP0.04
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2,2-difluoroethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]morpholine-3-carboxamide?
The IUPAC name of (3S)-4-(2,2-difluoroethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]morpholine-3-carboxamide (CID 164633673) is (3S)-4-(2,2-difluoroethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]morpholine-3-carboxamide.
What is the SMILES notation for (3S)-4-(2,2-difluoroethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]morpholine-3-carboxamide?
The canonical SMILES for (3S)-4-(2,2-difluoroethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]morpholine-3-carboxamide is Cn1ccc(CCNC(=O)[C@@H]2COCCN2CC(F)F)n1.
What is the InChIKey of (3S)-4-(2,2-difluoroethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]morpholine-3-carboxamide?
The InChIKey is SORDLIBCWZGXSJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H20F2N4O2/c1-18-5-3-10(17-18)2-4-16-13(20)11-9-21-7-6-19(11)8-12(14)15/h3,5,11-12H,2,4,6-9H2,1H3,(H,16,20)/t11-/m0/s1.
What are the key properties of (3S)-4-(2,2-difluoroethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]morpholine-3-carboxamide?
(3S)-4-(2,2-difluoroethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]morpholine-3-carboxamide has a molecular weight of 302.32 g/mol, XLogP of 0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2,2-difluoroethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]morpholine-3-carboxamide is sourced from PubChem (CID 164633673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).