3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide

C40H39ClN4O2S — CID 3656528

IUPAC3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
SMILESCC(=O)C1(c2ccccc2)CCN(c2cc(Cl)nc(SCc3cccc(C(=O)NCCC(c4ccccc4)c4ccccc4)c3)n2)CC1
InChIInChI=1S/C40H39ClN4O2S/c1-29(46)40(34-18-9-4-10-19-34)21-24-45(25-22-40)37-27-36(41)43-39(44-37)48-28-30-12-11-17-33(26-30)38(47)42-23-20-35(31-13-5-2-6-14-31)32-15-7-3-8-16-32/h2-19,26-27,35H,20-25,28H2,1H3,(H,42,47)
InChIKeyJUGWIGCVIDBDGD-UHFFFAOYSA-N
MW675.30 g/mol
LogP8.50
Rot. Bonds12

About 3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide

3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide (PubChem CID 3656528) has the molecular formula C40H39ClN4O2S and a molecular weight of 675.30 g/mol. Its IUPAC name is 3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide.

Molecular Properties

Compound Name3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
PubChem CID3656528
Molecular FormulaC40H39ClN4O2S
Molecular Weight675.30 g/mol
Exact Mass674.25
IUPAC Name3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
SMILESCC(=O)C1(c2ccccc2)CCN(c2cc(Cl)nc(SCc3cccc(C(=O)NCCC(c4ccccc4)c4ccccc4)c3)n2)CC1
InChIInChI=1S/C40H39ClN4O2S/c1-29(46)40(34-18-9-4-10-19-34)21-24-45(25-22-40)37-27-36(41)43-39(44-37)48-28-30-12-11-17-33(26-30)38(47)42-23-20-35(31-13-5-2-6-14-31)32-15-7-3-8-16-32/h2-19,26-27,35H,20-25,28H2,1H3,(H,42,47)
InChIKeyJUGWIGCVIDBDGD-UHFFFAOYSA-N
XLogP8.50
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.30
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
CID 3678515
ethyl 1-[3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 5221962
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3623060
1-[1-[6-chloro-2-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methylsulfanyl]pyrimidin-4-yl]-4-phenylpiperidin-4-yl]ethanone
CID 3940028
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 42766259
3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 42754190
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 3990500
N-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42765055
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 3880542
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide
CID 5136889
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
CID 42765056
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 42765075

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide?
The IUPAC name of 3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide (CID 3656528) is 3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide.
What is the SMILES notation for 3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide?
The canonical SMILES for 3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide is CC(=O)C1(c2ccccc2)CCN(c2cc(Cl)nc(SCc3cccc(C(=O)NCCC(c4ccccc4)c4ccccc4)c3)n2)CC1.
What is the InChIKey of 3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide?
The InChIKey is JUGWIGCVIDBDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39ClN4O2S/c1-29(46)40(34-18-9-4-10-19-34)21-24-45(25-22-40)37-27-36(41)43-39(44-37)48-28-30-12-11-17-33(26-30)38(47)42-23-20-35(31-13-5-2-6-14-31)32-15-7-3-8-16-32/h2-19,26-27,35H,20-25,28H2,1H3,(H,42,47).
What are the key properties of 3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide?
3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide has a molecular weight of 675.30 g/mol, XLogP of 8.50, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide is sourced from PubChem (CID 3656528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).