3,5-dichloro-N-[4-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methylcarbamoyl]phenyl]benzamide

C39H47Cl2N5O2 — CID 44532961

IUPAC3,5-dichloro-N-[4-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methylcarbamoyl]phenyl]benzamide
SMILESCC(C)Cn1cc(C2CCN(CCN3CCC(CNC(=O)c4ccc(NC(=O)c5cc(Cl)cc(Cl)c5)cc4)CC3)CC2)c2ccccc21
InChIInChI=1S/C39H47Cl2N5O2/c1-27(2)25-46-26-36(35-5-3-4-6-37(35)46)29-13-17-45(18-14-29)20-19-44-15-11-28(12-16-44)24-42-38(47)30-7-9-34(10-8-30)43-39(48)31-21-32(40)23-33(41)22-31/h3-10,21-23,26-29H,11-20,24-25H2,1-2H3,(H,42,47)(H,43,48)
InChIKeyOSKBRBFMIBIHHI-UHFFFAOYSA-N
MW688.74 g/mol
LogP8.18
Rot. Bonds11

About 3,5-dichloro-N-[4-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methylcarbamoyl]phenyl]benzamide

3,5-dichloro-N-[4-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methylcarbamoyl]phenyl]benzamide (PubChem CID 44532961) has the molecular formula C39H47Cl2N5O2 and a molecular weight of 688.74 g/mol. Its IUPAC name is 3,5-dichloro-N-[4-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methylcarbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[4-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methylcarbamoyl]phenyl]benzamide
PubChem CID44532961
Molecular FormulaC39H47Cl2N5O2
Molecular Weight688.74 g/mol
Exact Mass687.31
IUPAC Name3,5-dichloro-N-[4-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methylcarbamoyl]phenyl]benzamide
SMILESCC(C)Cn1cc(C2CCN(CCN3CCC(CNC(=O)c4ccc(NC(=O)c5cc(Cl)cc(Cl)c5)cc4)CC3)CC2)c2ccccc21
InChIInChI=1S/C39H47Cl2N5O2/c1-27(2)25-46-26-36(35-5-3-4-6-37(35)46)29-13-17-45(18-14-29)20-19-44-15-11-28(12-16-44)24-42-38(47)30-7-9-34(10-8-30)43-39(48)31-21-32(40)23-33(41)22-31/h3-10,21-23,26-29H,11-20,24-25H2,1-2H3,(H,42,47)(H,43,48)
InChIKeyOSKBRBFMIBIHHI-UHFFFAOYSA-N
XLogP8.18
TPSA69.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.74
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 86278574
CID 44432527
CID 44432527
CID 44432577
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CID 57403171
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CID 71533687
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CID 71547862
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CID 168298375
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CID 5327707
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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[4-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methylcarbamoyl]phenyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[4-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methylcarbamoyl]phenyl]benzamide (CID 44532961) is 3,5-dichloro-N-[4-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methylcarbamoyl]phenyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[4-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methylcarbamoyl]phenyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[4-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methylcarbamoyl]phenyl]benzamide is CC(C)Cn1cc(C2CCN(CCN3CCC(CNC(=O)c4ccc(NC(=O)c5cc(Cl)cc(Cl)c5)cc4)CC3)CC2)c2ccccc21.
What is the InChIKey of 3,5-dichloro-N-[4-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methylcarbamoyl]phenyl]benzamide?
The InChIKey is OSKBRBFMIBIHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47Cl2N5O2/c1-27(2)25-46-26-36(35-5-3-4-6-37(35)46)29-13-17-45(18-14-29)20-19-44-15-11-28(12-16-44)24-42-38(47)30-7-9-34(10-8-30)43-39(48)31-21-32(40)23-33(41)22-31/h3-10,21-23,26-29H,11-20,24-25H2,1-2H3,(H,42,47)(H,43,48).
What are the key properties of 3,5-dichloro-N-[4-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methylcarbamoyl]phenyl]benzamide?
3,5-dichloro-N-[4-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methylcarbamoyl]phenyl]benzamide has a molecular weight of 688.74 g/mol, XLogP of 8.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[4-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 44532961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).