1-[5-[(1S,4S)-5-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone

C19H16ClF3N2O2S — CID 87353034

IUPAC1-[5-[(1S,4S)-5-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(C(=O)C(F)(F)F)s1)N1C[C@@H]2C[C@H]1CN2Cc1ccc(Cl)cc1
InChIInChI=1S/C19H16ClF3N2O2S/c20-12-3-1-11(2-4-12)8-24-9-14-7-13(24)10-25(14)18(27)16-6-5-15(28-16)17(26)19(21,22)23/h1-6,13-14H,7-10H2/t13-,14-/m0/s1
InChIKeyCLARTWGKRSASSO-KBPBESRZSA-N
MW428.86 g/mol
LogP4.25
Rot. Bonds4

About 1-[5-[(1S,4S)-5-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone

1-[5-[(1S,4S)-5-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone (PubChem CID 87353034) has the molecular formula C19H16ClF3N2O2S and a molecular weight of 428.86 g/mol. Its IUPAC name is 1-[5-[(1S,4S)-5-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-[(1S,4S)-5-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone
PubChem CID87353034
Molecular FormulaC19H16ClF3N2O2S
Molecular Weight428.86 g/mol
Exact Mass428.06
IUPAC Name1-[5-[(1S,4S)-5-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(C(=O)C(F)(F)F)s1)N1C[C@@H]2C[C@H]1CN2Cc1ccc(Cl)cc1
InChIInChI=1S/C19H16ClF3N2O2S/c20-12-3-1-11(2-4-12)8-24-9-14-7-13(24)10-25(14)18(27)16-6-5-15(28-16)17(26)19(21,22)23/h1-6,13-14H,7-10H2/t13-,14-/m0/s1
InChIKeyCLARTWGKRSASSO-KBPBESRZSA-N
XLogP4.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.86
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[5-[(1S,4S)-5-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

2,2,2-trifluoro-1-[5-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone
CID 67315230
(1S,4S)-5-[(4-formylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 175163683
(5-chlorothiophen-2-yl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272822
1-[(1S,4R)-5-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 54575599
1-[(1S,4S)-5-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 67207468
4-[[(1S,4S)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
CID 46899049
2,2,2-trifluoro-1-[5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone
CID 67315412
(1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 143800746
(1S,4S)-5-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 67207002
2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]thiophen-2-yl]ethanone
CID 171928264
tert-butyl (1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67206277
2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetic acid
CID 130543589

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1S,4S)-5-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-[(1S,4S)-5-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone (CID 87353034) is 1-[5-[(1S,4S)-5-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-[(1S,4S)-5-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-[(1S,4S)-5-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone is O=C(c1ccc(C(=O)C(F)(F)F)s1)N1C[C@@H]2C[C@H]1CN2Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[5-[(1S,4S)-5-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is CLARTWGKRSASSO-KBPBESRZSA-N. The full InChI is InChI=1S/C19H16ClF3N2O2S/c20-12-3-1-11(2-4-12)8-24-9-14-7-13(24)10-25(14)18(27)16-6-5-15(28-16)17(26)19(21,22)23/h1-6,13-14H,7-10H2/t13-,14-/m0/s1.
What are the key properties of 1-[5-[(1S,4S)-5-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone?
1-[5-[(1S,4S)-5-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 428.86 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1S,4S)-5-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 87353034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).