4-[1-[3-[2-(1-tert-butylpiperidin-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile

C31H37N5O — CID 118171141

IUPAC4-[1-[3-[2-(1-tert-butylpiperidin-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc(C2CCN(C(C)(C)C)CC2)[nH]c1C
InChIInChI=1S/C31H37N5O/c1-20-6-9-25(30(37)35-18-26(19-35)23-10-7-22(17-32)8-11-23)16-27(20)28-21(2)33-29(34-28)24-12-14-36(15-13-24)31(3,4)5/h6-11,16,24,26H,12-15,18-19H2,1-5H3,(H,33,34)
InChIKeyWOIXVLPSCBFAAY-UHFFFAOYSA-N
MW495.67 g/mol
LogP5.78
Rot. Bonds4

About 4-[1-[3-[2-(1-tert-butylpiperidin-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile

4-[1-[3-[2-(1-tert-butylpiperidin-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile (PubChem CID 118171141) has the molecular formula C31H37N5O and a molecular weight of 495.67 g/mol. Its IUPAC name is 4-[1-[3-[2-(1-tert-butylpiperidin-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-[2-(1-tert-butylpiperidin-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
PubChem CID118171141
Molecular FormulaC31H37N5O
Molecular Weight495.67 g/mol
Exact Mass495.30
IUPAC Name4-[1-[3-[2-(1-tert-butylpiperidin-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc(C2CCN(C(C)(C)C)CC2)[nH]c1C
InChIInChI=1S/C31H37N5O/c1-20-6-9-25(30(37)35-18-26(19-35)23-10-7-22(17-32)8-11-23)16-27(20)28-21(2)33-29(34-28)24-12-14-36(15-13-24)31(3,4)5/h6-11,16,24,26H,12-15,18-19H2,1-5H3,(H,33,34)
InChIKeyWOIXVLPSCBFAAY-UHFFFAOYSA-N
XLogP5.78
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[2-(1-tert-butylpiperidin-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-[3-[2-(1-tert-butylpiperidin-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile (CID 118171141) is 4-[1-[3-[2-(1-tert-butylpiperidin-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[3-[2-(1-tert-butylpiperidin-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[3-[2-(1-tert-butylpiperidin-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile is Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc(C2CCN(C(C)(C)C)CC2)[nH]c1C.
What is the InChIKey of 4-[1-[3-[2-(1-tert-butylpiperidin-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile?
The InChIKey is WOIXVLPSCBFAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O/c1-20-6-9-25(30(37)35-18-26(19-35)23-10-7-22(17-32)8-11-23)16-27(20)28-21(2)33-29(34-28)24-12-14-36(15-13-24)31(3,4)5/h6-11,16,24,26H,12-15,18-19H2,1-5H3,(H,33,34).
What are the key properties of 4-[1-[3-[2-(1-tert-butylpiperidin-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile?
4-[1-[3-[2-(1-tert-butylpiperidin-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile has a molecular weight of 495.67 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[2-(1-tert-butylpiperidin-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 118171141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).