4-[(3S)-3-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-cyclohexylpropanoyl]-N-methylbenzamide

C23H27N5O2 — CID 158070578

IUPAC4-[(3S)-3-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-cyclohexylpropanoyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C(=O)C[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1
InChIInChI=1S/C23H27N5O2/c1-25-22(30)18-9-7-17(8-10-18)21(29)13-19(16-5-3-2-4-6-16)20-14-28(27-26-20)23(15-24)11-12-23/h7-10,14,16,19H,2-6,11-13H2,1H3,(H,25,30)/t19-/m0/s1
InChIKeyFLTRWZBPHMFBFN-IBGZPJMESA-N
MW405.50 g/mol
LogP3.59
Rot. Bonds7

About 4-[(3S)-3-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-cyclohexylpropanoyl]-N-methylbenzamide

4-[(3S)-3-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-cyclohexylpropanoyl]-N-methylbenzamide (PubChem CID 158070578) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-[(3S)-3-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-cyclohexylpropanoyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(3S)-3-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-cyclohexylpropanoyl]-N-methylbenzamide
PubChem CID158070578
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name4-[(3S)-3-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-cyclohexylpropanoyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C(=O)C[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1
InChIInChI=1S/C23H27N5O2/c1-25-22(30)18-9-7-17(8-10-18)21(29)13-19(16-5-3-2-4-6-16)20-14-28(27-26-20)23(15-24)11-12-23/h7-10,14,16,19H,2-6,11-13H2,1H3,(H,25,30)/t19-/m0/s1
InChIKeyFLTRWZBPHMFBFN-IBGZPJMESA-N
XLogP3.59
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-cyclohexylpropanoyl]-N-methylbenzamide?
The IUPAC name of 4-[(3S)-3-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-cyclohexylpropanoyl]-N-methylbenzamide (CID 158070578) is 4-[(3S)-3-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-cyclohexylpropanoyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(3S)-3-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-cyclohexylpropanoyl]-N-methylbenzamide?
The canonical SMILES for 4-[(3S)-3-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-cyclohexylpropanoyl]-N-methylbenzamide is CNC(=O)c1ccc(C(=O)C[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1.
What is the InChIKey of 4-[(3S)-3-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-cyclohexylpropanoyl]-N-methylbenzamide?
The InChIKey is FLTRWZBPHMFBFN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N5O2/c1-25-22(30)18-9-7-17(8-10-18)21(29)13-19(16-5-3-2-4-6-16)20-14-28(27-26-20)23(15-24)11-12-23/h7-10,14,16,19H,2-6,11-13H2,1H3,(H,25,30)/t19-/m0/s1.
What are the key properties of 4-[(3S)-3-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-cyclohexylpropanoyl]-N-methylbenzamide?
4-[(3S)-3-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-cyclohexylpropanoyl]-N-methylbenzamide has a molecular weight of 405.50 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-cyclohexylpropanoyl]-N-methylbenzamide is sourced from PubChem (CID 158070578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).