(1S,3R,6S,7R,9S)-N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C23H18ClF3N2O4 — CID 98188355

IUPAC(1S,3R,6S,7R,9S)-N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(NC(=O)[C@H]2[C@H]3C[C@@H]4[C@@H]2C(=O)O[C@@H]4C3)c1
InChIInChI=1S/C23H18ClF3N2O4/c24-15-5-4-12(23(25,26)27)9-16(15)29-20(30)10-2-1-3-13(6-10)28-21(31)18-11-7-14-17(8-11)33-22(32)19(14)18/h1-6,9,11,14,17-19H,7-8H2,(H,28,31)(H,29,30)/t11-,14-,17+,18-,19-/m0/s1
InChIKeyUKOJCNGVUDPZEE-PRJZTOTKSA-N
MW478.85 g/mol
LogP4.75
Rot. Bonds4

About (1S,3R,6S,7R,9S)-N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

(1S,3R,6S,7R,9S)-N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 98188355) has the molecular formula C23H18ClF3N2O4 and a molecular weight of 478.85 g/mol. Its IUPAC name is (1S,3R,6S,7R,9S)-N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1S,3R,6S,7R,9S)-N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID98188355
Molecular FormulaC23H18ClF3N2O4
Molecular Weight478.85 g/mol
Exact Mass478.09
IUPAC Name(1S,3R,6S,7R,9S)-N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(NC(=O)[C@H]2[C@H]3C[C@@H]4[C@@H]2C(=O)O[C@@H]4C3)c1
InChIInChI=1S/C23H18ClF3N2O4/c24-15-5-4-12(23(25,26)27)9-16(15)29-20(30)10-2-1-3-13(6-10)28-21(31)18-11-7-14-17(8-11)33-22(32)19(14)18/h1-6,9,11,14,17-19H,7-8H2,(H,28,31)(H,29,30)/t11-,14-,17+,18-,19-/m0/s1
InChIKeyUKOJCNGVUDPZEE-PRJZTOTKSA-N
XLogP4.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.85
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3R,6S,7R,9S)-N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide with MolForge

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Related Compounds

N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 2980868
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 2966122
(1R,3R,6S,7R,9R)-5-oxo-N-[3-(trifluoromethyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11881769
(1R,3R,6R,7R,9R)-N-[3-[(4-iodophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124756883
(1R,3R,6S,7R,9S)-N-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 40975840
(1S,3S,6S,7R,9S)-N-[3-[(4-bromophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 22525475
(1R,3S,6S,7R,9R)-N-[3-(dibenzylcarbamoyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 23181326
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methylpropanoylamino)benzamide
CID 1302692
N-(3,5-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 6497078
(1R,3R,6S,7S,9R)-N-(2-benzoyl-4-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 18555606
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CID 19257338
(1R,3S,6R,7R,9R)-N-[4-(4-chlorophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 2221876

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,7R,9S)-N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1S,3R,6S,7R,9S)-N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 98188355) is (1S,3R,6S,7R,9S)-N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1S,3R,6S,7R,9S)-N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1S,3R,6S,7R,9S)-N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(NC(=O)[C@H]2[C@H]3C[C@@H]4[C@@H]2C(=O)O[C@@H]4C3)c1.
What is the InChIKey of (1S,3R,6S,7R,9S)-N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is UKOJCNGVUDPZEE-PRJZTOTKSA-N. The full InChI is InChI=1S/C23H18ClF3N2O4/c24-15-5-4-12(23(25,26)27)9-16(15)29-20(30)10-2-1-3-13(6-10)28-21(31)18-11-7-14-17(8-11)33-22(32)19(14)18/h1-6,9,11,14,17-19H,7-8H2,(H,28,31)(H,29,30)/t11-,14-,17+,18-,19-/m0/s1.
What are the key properties of (1S,3R,6S,7R,9S)-N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1S,3R,6S,7R,9S)-N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 478.85 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,7R,9S)-N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 98188355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).