(1S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide

C15H15ClF3N3O3 — CID 155911832

IUPAC(1S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide
SMILESO=C1N[C@@H]2COC[C@H]1CN(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C2
InChIInChI=1S/C15H15ClF3N3O3/c16-12-2-1-9(3-11(12)15(17,18)19)21-14(24)22-4-8-6-25-7-10(5-22)20-13(8)23/h1-3,8,10H,4-7H2,(H,20,23)(H,21,24)/t8-,10+/m1/s1
InChIKeyAMBGZCCZZKZQKL-SCZZXKLOSA-N
MW377.75 g/mol
LogP2.34
Rot. Bonds1

About (1S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide

(1S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide (PubChem CID 155911832) has the molecular formula C15H15ClF3N3O3 and a molecular weight of 377.75 g/mol. Its IUPAC name is (1S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide
PubChem CID155911832
Molecular FormulaC15H15ClF3N3O3
Molecular Weight377.75 g/mol
Exact Mass377.08
IUPAC Name(1S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide
SMILESO=C1N[C@@H]2COC[C@H]1CN(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C2
InChIInChI=1S/C15H15ClF3N3O3/c16-12-2-1-9(3-11(12)15(17,18)19)21-14(24)22-4-8-6-25-7-10(5-22)20-13(8)23/h1-3,8,10H,4-7H2,(H,20,23)(H,21,24)/t8-,10+/m1/s1
InChIKeyAMBGZCCZZKZQKL-SCZZXKLOSA-N
XLogP2.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.75
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
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(1S,5R)-10-oxo-N-(2-phenoxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide
CID 155913503
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CID 5161698
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56919783
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(methylamino)oxolane-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide?
The IUPAC name of (1S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide (CID 155911832) is (1S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide.
What is the SMILES notation for (1S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide?
The canonical SMILES for (1S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide is O=C1N[C@@H]2COC[C@H]1CN(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C2.
What is the InChIKey of (1S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide?
The InChIKey is AMBGZCCZZKZQKL-SCZZXKLOSA-N. The full InChI is InChI=1S/C15H15ClF3N3O3/c16-12-2-1-9(3-11(12)15(17,18)19)21-14(24)22-4-8-6-25-7-10(5-22)20-13(8)23/h1-3,8,10H,4-7H2,(H,20,23)(H,21,24)/t8-,10+/m1/s1.
What are the key properties of (1S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide?
(1S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide has a molecular weight of 377.75 g/mol, XLogP of 2.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide is sourced from PubChem (CID 155911832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).