1-N-[4-chloro-2-fluoro-5-(propan-2-yloxymethyl)phenyl]-2-N-morpholin-4-ylcyclohexene-1,2-dicarboxamide

C22H29ClFN3O4 — CID 70426535

IUPAC1-N-[4-chloro-2-fluoro-5-(propan-2-yloxymethyl)phenyl]-2-N-morpholin-4-ylcyclohexene-1,2-dicarboxamide
SMILESCC(C)OCc1cc(NC(=O)C2=C(C(=O)NN3CCOCC3)CCCC2)c(F)cc1Cl
InChIInChI=1S/C22H29ClFN3O4/c1-14(2)31-13-15-11-20(19(24)12-18(15)23)25-21(28)16-5-3-4-6-17(16)22(29)26-27-7-9-30-10-8-27/h11-12,14H,3-10,13H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyWHJBRZYQXVXEIO-UHFFFAOYSA-N
MW453.94 g/mol
LogP3.58
Rot. Bonds7

About 1-N-[4-chloro-2-fluoro-5-(propan-2-yloxymethyl)phenyl]-2-N-morpholin-4-ylcyclohexene-1,2-dicarboxamide

1-N-[4-chloro-2-fluoro-5-(propan-2-yloxymethyl)phenyl]-2-N-morpholin-4-ylcyclohexene-1,2-dicarboxamide (PubChem CID 70426535) has the molecular formula C22H29ClFN3O4 and a molecular weight of 453.94 g/mol. Its IUPAC name is 1-N-[4-chloro-2-fluoro-5-(propan-2-yloxymethyl)phenyl]-2-N-morpholin-4-ylcyclohexene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-chloro-2-fluoro-5-(propan-2-yloxymethyl)phenyl]-2-N-morpholin-4-ylcyclohexene-1,2-dicarboxamide
PubChem CID70426535
Molecular FormulaC22H29ClFN3O4
Molecular Weight453.94 g/mol
Exact Mass453.18
IUPAC Name1-N-[4-chloro-2-fluoro-5-(propan-2-yloxymethyl)phenyl]-2-N-morpholin-4-ylcyclohexene-1,2-dicarboxamide
SMILESCC(C)OCc1cc(NC(=O)C2=C(C(=O)NN3CCOCC3)CCCC2)c(F)cc1Cl
InChIInChI=1S/C22H29ClFN3O4/c1-14(2)31-13-15-11-20(19(24)12-18(15)23)25-21(28)16-5-3-4-6-17(16)22(29)26-27-7-9-30-10-8-27/h11-12,14H,3-10,13H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyWHJBRZYQXVXEIO-UHFFFAOYSA-N
XLogP3.58
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.94
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-chloro-2-fluoro-5-(propan-2-yloxymethyl)phenyl]-2-N-morpholin-4-ylcyclohexene-1,2-dicarboxamide?
The IUPAC name of 1-N-[4-chloro-2-fluoro-5-(propan-2-yloxymethyl)phenyl]-2-N-morpholin-4-ylcyclohexene-1,2-dicarboxamide (CID 70426535) is 1-N-[4-chloro-2-fluoro-5-(propan-2-yloxymethyl)phenyl]-2-N-morpholin-4-ylcyclohexene-1,2-dicarboxamide.
What is the SMILES notation for 1-N-[4-chloro-2-fluoro-5-(propan-2-yloxymethyl)phenyl]-2-N-morpholin-4-ylcyclohexene-1,2-dicarboxamide?
The canonical SMILES for 1-N-[4-chloro-2-fluoro-5-(propan-2-yloxymethyl)phenyl]-2-N-morpholin-4-ylcyclohexene-1,2-dicarboxamide is CC(C)OCc1cc(NC(=O)C2=C(C(=O)NN3CCOCC3)CCCC2)c(F)cc1Cl.
What is the InChIKey of 1-N-[4-chloro-2-fluoro-5-(propan-2-yloxymethyl)phenyl]-2-N-morpholin-4-ylcyclohexene-1,2-dicarboxamide?
The InChIKey is WHJBRZYQXVXEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClFN3O4/c1-14(2)31-13-15-11-20(19(24)12-18(15)23)25-21(28)16-5-3-4-6-17(16)22(29)26-27-7-9-30-10-8-27/h11-12,14H,3-10,13H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of 1-N-[4-chloro-2-fluoro-5-(propan-2-yloxymethyl)phenyl]-2-N-morpholin-4-ylcyclohexene-1,2-dicarboxamide?
1-N-[4-chloro-2-fluoro-5-(propan-2-yloxymethyl)phenyl]-2-N-morpholin-4-ylcyclohexene-1,2-dicarboxamide has a molecular weight of 453.94 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-chloro-2-fluoro-5-(propan-2-yloxymethyl)phenyl]-2-N-morpholin-4-ylcyclohexene-1,2-dicarboxamide is sourced from PubChem (CID 70426535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).