1-[2-[1-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide

C36H43Cl2N3O2 — CID 54197679

IUPAC1-[2-[1-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)CN2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C36H43Cl2N3O2/c1-34(2,3)27-11-9-26(10-12-27)32(42)24-41-20-16-35(25-41,29-13-14-30(37)31(38)23-29)15-19-40-21-17-36(18-22-40,33(39)43)28-7-5-4-6-8-28/h4-14,23H,15-22,24-25H2,1-3H3,(H2,39,43)
InChIKeyPMZLKIBTYJDNTC-UHFFFAOYSA-N
MW620.67 g/mol
LogP7.03
Rot. Bonds9

About 1-[2-[1-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide

1-[2-[1-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide (PubChem CID 54197679) has the molecular formula C36H43Cl2N3O2 and a molecular weight of 620.67 g/mol. Its IUPAC name is 1-[2-[1-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[1-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
PubChem CID54197679
Molecular FormulaC36H43Cl2N3O2
Molecular Weight620.67 g/mol
Exact Mass619.27
IUPAC Name1-[2-[1-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)CN2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C36H43Cl2N3O2/c1-34(2,3)27-11-9-26(10-12-27)32(42)24-41-20-16-35(25-41,29-13-14-30(37)31(38)23-29)15-19-40-21-17-36(18-22-40,33(39)43)28-7-5-4-6-8-28/h4-14,23H,15-22,24-25H2,1-3H3,(H2,39,43)
InChIKeyPMZLKIBTYJDNTC-UHFFFAOYSA-N
XLogP7.03
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.67
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[1-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide (CID 54197679) is 1-[2-[1-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[1-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[1-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide is CC(C)(C)c1ccc(C(=O)CN2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc1.
What is the InChIKey of 1-[2-[1-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
The InChIKey is PMZLKIBTYJDNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43Cl2N3O2/c1-34(2,3)27-11-9-26(10-12-27)32(42)24-41-20-16-35(25-41,29-13-14-30(37)31(38)23-29)15-19-40-21-17-36(18-22-40,33(39)43)28-7-5-4-6-8-28/h4-14,23H,15-22,24-25H2,1-3H3,(H2,39,43).
What are the key properties of 1-[2-[1-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
1-[2-[1-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide has a molecular weight of 620.67 g/mol, XLogP of 7.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 54197679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).