N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-6-phenylbenzamide

C34H37Cl2N3O4 — CID 90785005

IUPACN-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-6-phenylbenzamide
SMILESCOCc1cccc(-c2ccccc2)c1C(=O)NC1CCN(C(=O)C2CCN(C(C)=O)CC2)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C34H37Cl2N3O4/c1-22(40)38-16-13-24(14-17-38)34(42)39-18-15-31(28(20-39)25-11-12-29(35)30(36)19-25)37-33(41)32-26(21-43-2)9-6-10-27(32)23-7-4-3-5-8-23/h3-12,19,24,28,31H,13-18,20-21H2,1-2H3,(H,37,41)
InChIKeyPVXKDPCFTJWTIQ-UHFFFAOYSA-N
MW622.59 g/mol
LogP6.18
Rot. Bonds7

About N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-6-phenylbenzamide

N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-6-phenylbenzamide (PubChem CID 90785005) has the molecular formula C34H37Cl2N3O4 and a molecular weight of 622.59 g/mol. Its IUPAC name is N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-6-phenylbenzamide.

Molecular Properties

Compound NameN-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-6-phenylbenzamide
PubChem CID90785005
Molecular FormulaC34H37Cl2N3O4
Molecular Weight622.59 g/mol
Exact Mass621.22
IUPAC NameN-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-6-phenylbenzamide
SMILESCOCc1cccc(-c2ccccc2)c1C(=O)NC1CCN(C(=O)C2CCN(C(C)=O)CC2)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C34H37Cl2N3O4/c1-22(40)38-16-13-24(14-17-38)34(42)39-18-15-31(28(20-39)25-11-12-29(35)30(36)19-25)37-33(41)32-26(21-43-2)9-6-10-27(32)23-7-4-3-5-8-23/h3-12,19,24,28,31H,13-18,20-21H2,1-2H3,(H,37,41)
InChIKeyPVXKDPCFTJWTIQ-UHFFFAOYSA-N
XLogP6.18
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.59
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-6-phenylbenzamide?
The IUPAC name of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-6-phenylbenzamide (CID 90785005) is N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-6-phenylbenzamide.
What is the SMILES notation for N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-6-phenylbenzamide?
The canonical SMILES for N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-6-phenylbenzamide is COCc1cccc(-c2ccccc2)c1C(=O)NC1CCN(C(=O)C2CCN(C(C)=O)CC2)CC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-6-phenylbenzamide?
The InChIKey is PVXKDPCFTJWTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37Cl2N3O4/c1-22(40)38-16-13-24(14-17-38)34(42)39-18-15-31(28(20-39)25-11-12-29(35)30(36)19-25)37-33(41)32-26(21-43-2)9-6-10-27(32)23-7-4-3-5-8-23/h3-12,19,24,28,31H,13-18,20-21H2,1-2H3,(H,37,41).
What are the key properties of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-6-phenylbenzamide?
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-6-phenylbenzamide has a molecular weight of 622.59 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-6-phenylbenzamide is sourced from PubChem (CID 90785005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).