3-chloro-N-[5-(2-cyclopropylacetyl)-2-[4-[2-(4-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]phenyl]benzamide

C32H40ClN3O4 — CID 157313748

IUPAC3-chloro-N-[5-(2-cyclopropylacetyl)-2-[4-[2-(4-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]phenyl]benzamide
SMILESCOC1(C)CCN(C(=O)CC2CCN(c3ccc(C(=O)CC4CC4)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C32H40ClN3O4/c1-32(40-2)12-16-36(17-13-32)30(38)19-23-10-14-35(15-11-23)28-9-8-24(29(37)18-22-6-7-22)21-27(28)34-31(39)25-4-3-5-26(33)20-25/h3-5,8-9,20-23H,6-7,10-19H2,1-2H3,(H,34,39)
InChIKeyBDIPSSRSZCTYAR-UHFFFAOYSA-N
MW566.14 g/mol
LogP6.21
Rot. Bonds9

About 3-chloro-N-[5-(2-cyclopropylacetyl)-2-[4-[2-(4-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]phenyl]benzamide

3-chloro-N-[5-(2-cyclopropylacetyl)-2-[4-[2-(4-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]phenyl]benzamide (PubChem CID 157313748) has the molecular formula C32H40ClN3O4 and a molecular weight of 566.14 g/mol. Its IUPAC name is 3-chloro-N-[5-(2-cyclopropylacetyl)-2-[4-[2-(4-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-(2-cyclopropylacetyl)-2-[4-[2-(4-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]phenyl]benzamide
PubChem CID157313748
Molecular FormulaC32H40ClN3O4
Molecular Weight566.14 g/mol
Exact Mass565.27
IUPAC Name3-chloro-N-[5-(2-cyclopropylacetyl)-2-[4-[2-(4-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]phenyl]benzamide
SMILESCOC1(C)CCN(C(=O)CC2CCN(c3ccc(C(=O)CC4CC4)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C32H40ClN3O4/c1-32(40-2)12-16-36(17-13-32)30(38)19-23-10-14-35(15-11-23)28-9-8-24(29(37)18-22-6-7-22)21-27(28)34-31(39)25-4-3-5-26(33)20-25/h3-5,8-9,20-23H,6-7,10-19H2,1-2H3,(H,34,39)
InChIKeyBDIPSSRSZCTYAR-UHFFFAOYSA-N
XLogP6.21
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.14
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-chlorobenzoyl)amino]-N-cyclopropyl-4-[4-[2-(1,3-diazinan-1-yl)-2-oxoethyl]piperidin-1-yl]benzamide
CID 123415510
3-[(3-chlorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 46285407
tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 68676536
4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053893
5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide
CID 67344639
3-chloro-N-[6-cyano-2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]benzamide
CID 67341111
3-chloro-N-(5-chloro-2-morpholin-4-ylphenyl)benzamide
CID 5096755
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3-chlorobenzamide
CID 17091928
3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-pyridin-3-yl-3-pyridinyl]benzamide
CID 67341091
methyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 52636806
N-[5-(2-cyclopropylacetyl)-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-5-methylfuran-2-carboxamide
CID 123453577
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate
CID 17091871

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-(2-cyclopropylacetyl)-2-[4-[2-(4-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[5-(2-cyclopropylacetyl)-2-[4-[2-(4-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]phenyl]benzamide (CID 157313748) is 3-chloro-N-[5-(2-cyclopropylacetyl)-2-[4-[2-(4-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[5-(2-cyclopropylacetyl)-2-[4-[2-(4-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[5-(2-cyclopropylacetyl)-2-[4-[2-(4-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]phenyl]benzamide is COC1(C)CCN(C(=O)CC2CCN(c3ccc(C(=O)CC4CC4)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1.
What is the InChIKey of 3-chloro-N-[5-(2-cyclopropylacetyl)-2-[4-[2-(4-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]phenyl]benzamide?
The InChIKey is BDIPSSRSZCTYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN3O4/c1-32(40-2)12-16-36(17-13-32)30(38)19-23-10-14-35(15-11-23)28-9-8-24(29(37)18-22-6-7-22)21-27(28)34-31(39)25-4-3-5-26(33)20-25/h3-5,8-9,20-23H,6-7,10-19H2,1-2H3,(H,34,39).
What are the key properties of 3-chloro-N-[5-(2-cyclopropylacetyl)-2-[4-[2-(4-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]phenyl]benzamide?
3-chloro-N-[5-(2-cyclopropylacetyl)-2-[4-[2-(4-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]phenyl]benzamide has a molecular weight of 566.14 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-(2-cyclopropylacetyl)-2-[4-[2-(4-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]phenyl]benzamide is sourced from PubChem (CID 157313748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).