N-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-oxoazetidin-1-yl)cyclohexane-1-carboxamide

C24H32ClN5O3 — CID 6990195

IUPACN-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-oxoazetidin-1-yl)cyclohexane-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C1(N2CCC2=O)CCCCC1)[C@H](Oc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C24H32ClN5O3/c1-23(2,3)20(21(30-16-26-15-27-30)33-18-9-7-17(25)8-10-18)28-22(32)24(12-5-4-6-13-24)29-14-11-19(29)31/h7-10,15-16,20-21H,4-6,11-14H2,1-3H3,(H,28,32)/t20-,21+/m1/s1
InChIKeyZPDZSHRBGISHQF-RTWAWAEBSA-N
MW474.01 g/mol
LogP3.98
Rot. Bonds7

About N-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-oxoazetidin-1-yl)cyclohexane-1-carboxamide

N-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-oxoazetidin-1-yl)cyclohexane-1-carboxamide (PubChem CID 6990195) has the molecular formula C24H32ClN5O3 and a molecular weight of 474.01 g/mol. Its IUPAC name is N-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-oxoazetidin-1-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-oxoazetidin-1-yl)cyclohexane-1-carboxamide
PubChem CID6990195
Molecular FormulaC24H32ClN5O3
Molecular Weight474.01 g/mol
Exact Mass473.22
IUPAC NameN-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-oxoazetidin-1-yl)cyclohexane-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C1(N2CCC2=O)CCCCC1)[C@H](Oc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C24H32ClN5O3/c1-23(2,3)20(21(30-16-26-15-27-30)33-18-9-7-17(25)8-10-18)28-22(32)24(12-5-4-6-13-24)29-14-11-19(29)31/h7-10,15-16,20-21H,4-6,11-14H2,1-3H3,(H,28,32)/t20-,21+/m1/s1
InChIKeyZPDZSHRBGISHQF-RTWAWAEBSA-N
XLogP3.98
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.01
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-oxoazetidin-1-yl)cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-oxoazetidin-1-yl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-oxoazetidin-1-yl)cyclohexane-1-carboxamide (CID 6990195) is N-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-oxoazetidin-1-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-oxoazetidin-1-yl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-oxoazetidin-1-yl)cyclohexane-1-carboxamide is CC(C)(C)[C@H](NC(=O)C1(N2CCC2=O)CCCCC1)[C@H](Oc1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of N-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-oxoazetidin-1-yl)cyclohexane-1-carboxamide?
The InChIKey is ZPDZSHRBGISHQF-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H32ClN5O3/c1-23(2,3)20(21(30-16-26-15-27-30)33-18-9-7-17(25)8-10-18)28-22(32)24(12-5-4-6-13-24)29-14-11-19(29)31/h7-10,15-16,20-21H,4-6,11-14H2,1-3H3,(H,28,32)/t20-,21+/m1/s1.
What are the key properties of N-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-oxoazetidin-1-yl)cyclohexane-1-carboxamide?
N-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-oxoazetidin-1-yl)cyclohexane-1-carboxamide has a molecular weight of 474.01 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-oxoazetidin-1-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 6990195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).