N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzamide

C30H33F3N2O4 — CID 54586330

IUPACN-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H33F3N2O4/c1-37-25-10-8-21(9-11-25)26-19-35(14-13-20-7-12-27(38-2)28(15-20)39-3)18-23(26)17-34-29(36)22-5-4-6-24(16-22)30(31,32)33/h4-12,15-16,23,26H,13-14,17-19H2,1-3H3,(H,34,36)/t23-,26+/m0/s1
InChIKeyYMSJXXKWDBHBAF-JYFHCDHNSA-N
MW542.60 g/mol
LogP5.42
Rot. Bonds10

About N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzamide

N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 54586330) has the molecular formula C30H33F3N2O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzamide
PubChem CID54586330
Molecular FormulaC30H33F3N2O4
Molecular Weight542.60 g/mol
Exact Mass542.24
IUPAC NameN-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H33F3N2O4/c1-37-25-10-8-21(9-11-25)26-19-35(14-13-20-7-12-27(38-2)28(15-20)39-3)18-23(26)17-34-29(36)22-5-4-6-24(16-22)30(31,32)33/h4-12,15-16,23,26H,13-14,17-19H2,1-3H3,(H,34,36)/t23-,26+/m0/s1
InChIKeyYMSJXXKWDBHBAF-JYFHCDHNSA-N
XLogP5.42
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzamide (CID 54586330) is N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzamide is COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YMSJXXKWDBHBAF-JYFHCDHNSA-N. The full InChI is InChI=1S/C30H33F3N2O4/c1-37-25-10-8-21(9-11-25)26-19-35(14-13-20-7-12-27(38-2)28(15-20)39-3)18-23(26)17-34-29(36)22-5-4-6-24(16-22)30(31,32)33/h4-12,15-16,23,26H,13-14,17-19H2,1-3H3,(H,34,36)/t23-,26+/m0/s1.
What are the key properties of N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzamide?
N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 542.60 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 54586330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).