N-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide

C34H39F2N3O5 — CID 67649311

IUPACN-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
SMILESCOc1cc(C(=O)N2CCC(CCNC(=O)C3(c4ccccc4)CCNCC3)(c3ccc(F)cc3F)C2)cc(OC)c1OC
InChIInChI=1S/C34H39F2N3O5/c1-42-28-19-23(20-29(43-2)30(28)44-3)31(40)39-18-14-33(22-39,26-10-9-25(35)21-27(26)36)11-17-38-32(41)34(12-15-37-16-13-34)24-7-5-4-6-8-24/h4-10,19-21,37H,11-18,22H2,1-3H3,(H,38,41)
InChIKeyWEOXKJOYKSVZDI-UHFFFAOYSA-N
MW607.70 g/mol
LogP4.60
Rot. Bonds10

About N-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide

N-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide (PubChem CID 67649311) has the molecular formula C34H39F2N3O5 and a molecular weight of 607.70 g/mol. Its IUPAC name is N-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
PubChem CID67649311
Molecular FormulaC34H39F2N3O5
Molecular Weight607.70 g/mol
Exact Mass607.29
IUPAC NameN-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
SMILESCOc1cc(C(=O)N2CCC(CCNC(=O)C3(c4ccccc4)CCNCC3)(c3ccc(F)cc3F)C2)cc(OC)c1OC
InChIInChI=1S/C34H39F2N3O5/c1-42-28-19-23(20-29(43-2)30(28)44-3)31(40)39-18-14-33(22-39,26-10-9-25(35)21-27(26)36)11-17-38-32(41)34(12-15-37-16-13-34)24-7-5-4-6-8-24/h4-10,19-21,37H,11-18,22H2,1-3H3,(H,38,41)
InChIKeyWEOXKJOYKSVZDI-UHFFFAOYSA-N
XLogP4.60
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.70
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-phenyl-N-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide
CID 67560385
1-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
CID 18945097
N-[2-[3-(3,4-dichlorophenyl)-1-(3-hydroxy-4,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
CID 67647296
N-[2-[3-(3,4-dichlorophenyl)-1-(4-ethoxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
CID 67647404
N-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-naphthalen-2-ylpiperidine-4-carboxamide
CID 67561311
1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride
CID 67647600
[3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18464624
[3-[2-[4-(1,8-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylamino)piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54341706
2-[1-(3,5-dimethoxy-4-methylsulfonyloxybenzoyl)-3-phenylpyrrolidin-3-yl]ethyl methanesulfonate
CID 18464771
[3-(4-chlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18333438
1-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 15435654
2-[3-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 18464895

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
The IUPAC name of N-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide (CID 67649311) is N-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide is COc1cc(C(=O)N2CCC(CCNC(=O)C3(c4ccccc4)CCNCC3)(c3ccc(F)cc3F)C2)cc(OC)c1OC.
What is the InChIKey of N-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
The InChIKey is WEOXKJOYKSVZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F2N3O5/c1-42-28-19-23(20-29(43-2)30(28)44-3)31(40)39-18-14-33(22-39,26-10-9-25(35)21-27(26)36)11-17-38-32(41)34(12-15-37-16-13-34)24-7-5-4-6-8-24/h4-10,19-21,37H,11-18,22H2,1-3H3,(H,38,41).
What are the key properties of N-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
N-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide has a molecular weight of 607.70 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 67649311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).