4-bromo-N-[2-[[(1S)-1-cyano-2-(3,4-difluorophenyl)ethyl]carbamoyl]cyclohexyl]benzamide

C23H22BrF2N3O2 — CID 11329320

IUPAC4-bromo-N-[2-[[(1S)-1-cyano-2-(3,4-difluorophenyl)ethyl]carbamoyl]cyclohexyl]benzamide
SMILESN#C[C@H](Cc1ccc(F)c(F)c1)NC(=O)C1CCCCC1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H22BrF2N3O2/c24-16-8-6-15(7-9-16)22(30)29-21-4-2-1-3-18(21)23(31)28-17(13-27)11-14-5-10-19(25)20(26)12-14/h5-10,12,17-18,21H,1-4,11H2,(H,28,31)(H,29,30)/t17-,18?,21?/m0/s1
InChIKeyXRDBADWHHJTBEB-XPQZIERPSA-N
MW490.35 g/mol
LogP4.27
Rot. Bonds6

About 4-bromo-N-[2-[[(1S)-1-cyano-2-(3,4-difluorophenyl)ethyl]carbamoyl]cyclohexyl]benzamide

4-bromo-N-[2-[[(1S)-1-cyano-2-(3,4-difluorophenyl)ethyl]carbamoyl]cyclohexyl]benzamide (PubChem CID 11329320) has the molecular formula C23H22BrF2N3O2 and a molecular weight of 490.35 g/mol. Its IUPAC name is 4-bromo-N-[2-[[(1S)-1-cyano-2-(3,4-difluorophenyl)ethyl]carbamoyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[[(1S)-1-cyano-2-(3,4-difluorophenyl)ethyl]carbamoyl]cyclohexyl]benzamide
PubChem CID11329320
Molecular FormulaC23H22BrF2N3O2
Molecular Weight490.35 g/mol
Exact Mass489.09
IUPAC Name4-bromo-N-[2-[[(1S)-1-cyano-2-(3,4-difluorophenyl)ethyl]carbamoyl]cyclohexyl]benzamide
SMILESN#C[C@H](Cc1ccc(F)c(F)c1)NC(=O)C1CCCCC1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H22BrF2N3O2/c24-16-8-6-15(7-9-16)22(30)29-21-4-2-1-3-18(21)23(31)28-17(13-27)11-14-5-10-19(25)20(26)12-14/h5-10,12,17-18,21H,1-4,11H2,(H,28,31)(H,29,30)/t17-,18?,21?/m0/s1
InChIKeyXRDBADWHHJTBEB-XPQZIERPSA-N
XLogP4.27
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.35
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[[(1S)-1-cyano-2-(3,4-difluorophenyl)ethyl]carbamoyl]cyclohexyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[[(1S)-1-cyano-2-(3,4-difluorophenyl)ethyl]carbamoyl]cyclohexyl]benzamide (CID 11329320) is 4-bromo-N-[2-[[(1S)-1-cyano-2-(3,4-difluorophenyl)ethyl]carbamoyl]cyclohexyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[[(1S)-1-cyano-2-(3,4-difluorophenyl)ethyl]carbamoyl]cyclohexyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[[(1S)-1-cyano-2-(3,4-difluorophenyl)ethyl]carbamoyl]cyclohexyl]benzamide is N#C[C@H](Cc1ccc(F)c(F)c1)NC(=O)C1CCCCC1NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[[(1S)-1-cyano-2-(3,4-difluorophenyl)ethyl]carbamoyl]cyclohexyl]benzamide?
The InChIKey is XRDBADWHHJTBEB-XPQZIERPSA-N. The full InChI is InChI=1S/C23H22BrF2N3O2/c24-16-8-6-15(7-9-16)22(30)29-21-4-2-1-3-18(21)23(31)28-17(13-27)11-14-5-10-19(25)20(26)12-14/h5-10,12,17-18,21H,1-4,11H2,(H,28,31)(H,29,30)/t17-,18?,21?/m0/s1.
What are the key properties of 4-bromo-N-[2-[[(1S)-1-cyano-2-(3,4-difluorophenyl)ethyl]carbamoyl]cyclohexyl]benzamide?
4-bromo-N-[2-[[(1S)-1-cyano-2-(3,4-difluorophenyl)ethyl]carbamoyl]cyclohexyl]benzamide has a molecular weight of 490.35 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[[(1S)-1-cyano-2-(3,4-difluorophenyl)ethyl]carbamoyl]cyclohexyl]benzamide is sourced from PubChem (CID 11329320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).