N-[2-[3-(3,4-dichlorophenyl)-1-(3-hydroxy-4,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide

C33H37Cl2N3O5 — CID 67647296

IUPACN-[2-[3-(3,4-dichlorophenyl)-1-(3-hydroxy-4,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
SMILESCOc1cc(C(=O)N2CCC(CCNC(=O)C3(c4ccccc4)CCNCC3)(c3ccc(Cl)c(Cl)c3)C2)cc(O)c1OC
InChIInChI=1S/C33H37Cl2N3O5/c1-42-28-19-22(18-27(39)29(28)43-2)30(40)38-17-13-32(21-38,24-8-9-25(34)26(35)20-24)10-16-37-31(41)33(11-14-36-15-12-33)23-6-4-3-5-7-23/h3-9,18-20,36,39H,10-17,21H2,1-2H3,(H,37,41)
InChIKeyBHAFLBSFVYEHOP-UHFFFAOYSA-N
MW626.58 g/mol
LogP5.33
Rot. Bonds9

About N-[2-[3-(3,4-dichlorophenyl)-1-(3-hydroxy-4,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide

N-[2-[3-(3,4-dichlorophenyl)-1-(3-hydroxy-4,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide (PubChem CID 67647296) has the molecular formula C33H37Cl2N3O5 and a molecular weight of 626.58 g/mol. Its IUPAC name is N-[2-[3-(3,4-dichlorophenyl)-1-(3-hydroxy-4,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(3,4-dichlorophenyl)-1-(3-hydroxy-4,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
PubChem CID67647296
Molecular FormulaC33H37Cl2N3O5
Molecular Weight626.58 g/mol
Exact Mass625.21
IUPAC NameN-[2-[3-(3,4-dichlorophenyl)-1-(3-hydroxy-4,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
SMILESCOc1cc(C(=O)N2CCC(CCNC(=O)C3(c4ccccc4)CCNCC3)(c3ccc(Cl)c(Cl)c3)C2)cc(O)c1OC
InChIInChI=1S/C33H37Cl2N3O5/c1-42-28-19-22(18-27(39)29(28)43-2)30(40)38-17-13-32(21-38,24-8-9-25(34)26(35)20-24)10-16-37-31(41)33(11-14-36-15-12-33)23-6-4-3-5-7-23/h3-9,18-20,36,39H,10-17,21H2,1-2H3,(H,37,41)
InChIKeyBHAFLBSFVYEHOP-UHFFFAOYSA-N
XLogP5.33
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.58
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3,4-dichlorophenyl)-1-(3-hydroxy-4,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
The IUPAC name of N-[2-[3-(3,4-dichlorophenyl)-1-(3-hydroxy-4,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide (CID 67647296) is N-[2-[3-(3,4-dichlorophenyl)-1-(3-hydroxy-4,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-[3-(3,4-dichlorophenyl)-1-(3-hydroxy-4,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-[3-(3,4-dichlorophenyl)-1-(3-hydroxy-4,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide is COc1cc(C(=O)N2CCC(CCNC(=O)C3(c4ccccc4)CCNCC3)(c3ccc(Cl)c(Cl)c3)C2)cc(O)c1OC.
What is the InChIKey of N-[2-[3-(3,4-dichlorophenyl)-1-(3-hydroxy-4,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
The InChIKey is BHAFLBSFVYEHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N3O5/c1-42-28-19-22(18-27(39)29(28)43-2)30(40)38-17-13-32(21-38,24-8-9-25(34)26(35)20-24)10-16-37-31(41)33(11-14-36-15-12-33)23-6-4-3-5-7-23/h3-9,18-20,36,39H,10-17,21H2,1-2H3,(H,37,41).
What are the key properties of N-[2-[3-(3,4-dichlorophenyl)-1-(3-hydroxy-4,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
N-[2-[3-(3,4-dichlorophenyl)-1-(3-hydroxy-4,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide has a molecular weight of 626.58 g/mol, XLogP of 5.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3,4-dichlorophenyl)-1-(3-hydroxy-4,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 67647296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).