N-[4-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-4,7,7-trimethyl-3-methylidene-N-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C29H31ClF3NO6 — CID 58110557

IUPACN-[4-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-4,7,7-trimethyl-3-methylidene-N-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESC=C1OC2(C(=O)N(C(=O)C34CCC(C)(C(=O)O3)C4(C)C)c3ccc(Cl)cc3C(=O)C(F)(F)F)CCC1(C)C2(C)C
InChIInChI=1S/C29H31ClF3NO6/c1-15-25(6)10-12-27(39-15,23(25,2)3)20(36)34(18-9-8-16(30)14-17(18)19(35)29(31,32)33)21(37)28-13-11-26(7,22(38)40-28)24(28,4)5/h8-9,14H,1,10-13H2,2-7H3
InChIKeyGUGFBMVWJJAOST-UHFFFAOYSA-N
MW582.02 g/mol
LogP6.18
Rot. Bonds4

About N-[4-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-4,7,7-trimethyl-3-methylidene-N-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

N-[4-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-4,7,7-trimethyl-3-methylidene-N-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 58110557) has the molecular formula C29H31ClF3NO6 and a molecular weight of 582.02 g/mol. Its IUPAC name is N-[4-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-4,7,7-trimethyl-3-methylidene-N-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-4,7,7-trimethyl-3-methylidene-N-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID58110557
Molecular FormulaC29H31ClF3NO6
Molecular Weight582.02 g/mol
Exact Mass581.18
IUPAC NameN-[4-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-4,7,7-trimethyl-3-methylidene-N-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESC=C1OC2(C(=O)N(C(=O)C34CCC(C)(C(=O)O3)C4(C)C)c3ccc(Cl)cc3C(=O)C(F)(F)F)CCC1(C)C2(C)C
InChIInChI=1S/C29H31ClF3NO6/c1-15-25(6)10-12-27(39-15,23(25,2)3)20(36)34(18-9-8-16(30)14-17(18)19(35)29(31,32)33)21(37)28-13-11-26(7,22(38)40-28)24(28,4)5/h8-9,14H,1,10-13H2,2-7H3
InChIKeyGUGFBMVWJJAOST-UHFFFAOYSA-N
XLogP6.18
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.02
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[4-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-4,7,7-trimethyl-3-methylidene-N-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-4,7,7-trimethyl-3-methylidene-N-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-[4-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-4,7,7-trimethyl-3-methylidene-N-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 58110557) is N-[4-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-4,7,7-trimethyl-3-methylidene-N-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-[4-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-4,7,7-trimethyl-3-methylidene-N-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-[4-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-4,7,7-trimethyl-3-methylidene-N-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide is C=C1OC2(C(=O)N(C(=O)C34CCC(C)(C(=O)O3)C4(C)C)c3ccc(Cl)cc3C(=O)C(F)(F)F)CCC1(C)C2(C)C.
What is the InChIKey of N-[4-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-4,7,7-trimethyl-3-methylidene-N-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is GUGFBMVWJJAOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3NO6/c1-15-25(6)10-12-27(39-15,23(25,2)3)20(36)34(18-9-8-16(30)14-17(18)19(35)29(31,32)33)21(37)28-13-11-26(7,22(38)40-28)24(28,4)5/h8-9,14H,1,10-13H2,2-7H3.
What are the key properties of N-[4-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-4,7,7-trimethyl-3-methylidene-N-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
N-[4-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-4,7,7-trimethyl-3-methylidene-N-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 582.02 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-4,7,7-trimethyl-3-methylidene-N-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 58110557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).