N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide

C23H26Cl2N2O — CID 67422380

IUPACN-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide
SMILESCC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@H]2c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C23H26Cl2N2O/c1-16(28)26-23(19-5-3-2-4-6-19)9-11-27(12-10-23)15-18-13-20(18)17-7-8-21(24)22(25)14-17/h2-8,14,18,20H,9-13,15H2,1H3,(H,26,28)/t18-,20+/m0/s1
InChIKeyBJMNEIHLYNBTAH-AZUAARDMSA-N
MW417.38 g/mol
LogP5.22
Rot. Bonds5

About N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide

N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide (PubChem CID 67422380) has the molecular formula C23H26Cl2N2O and a molecular weight of 417.38 g/mol. Its IUPAC name is N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide
PubChem CID67422380
Molecular FormulaC23H26Cl2N2O
Molecular Weight417.38 g/mol
Exact Mass416.14
IUPAC NameN-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide
SMILESCC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@H]2c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C23H26Cl2N2O/c1-16(28)26-23(19-5-3-2-4-6-19)9-11-27(12-10-23)15-18-13-20(18)17-7-8-21(24)22(25)14-17/h2-8,14,18,20H,9-13,15H2,1H3,(H,26,28)/t18-,20+/m0/s1
InChIKeyBJMNEIHLYNBTAH-AZUAARDMSA-N
XLogP5.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.38
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide?
The IUPAC name of N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide (CID 67422380) is N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide is CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@H]2c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide?
The InChIKey is BJMNEIHLYNBTAH-AZUAARDMSA-N. The full InChI is InChI=1S/C23H26Cl2N2O/c1-16(28)26-23(19-5-3-2-4-6-19)9-11-27(12-10-23)15-18-13-20(18)17-7-8-21(24)22(25)14-17/h2-8,14,18,20H,9-13,15H2,1H3,(H,26,28)/t18-,20+/m0/s1.
What are the key properties of N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide?
N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide has a molecular weight of 417.38 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide is sourced from PubChem (CID 67422380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).