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

C29H33FN2O4 — CID 54580458

IUPACN-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-fluorobenzamide
SMILESCOc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C29H33FN2O4/c1-34-25-10-8-21(9-11-25)26-19-32(14-13-20-7-12-27(35-2)28(15-20)36-3)18-23(26)17-31-29(33)22-5-4-6-24(30)16-22/h4-12,15-16,23,26H,13-14,17-19H2,1-3H3,(H,31,33)/t23-,26+/m0/s1
InChIKeyKHCPMKJPSZGCPW-JYFHCDHNSA-N
MW492.59 g/mol
LogP4.54
Rot. Bonds10

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

N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-fluorobenzamide (PubChem CID 54580458) has the molecular formula C29H33FN2O4 and a molecular weight of 492.59 g/mol. Its IUPAC name is N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-fluorobenzamide
PubChem CID54580458
Molecular FormulaC29H33FN2O4
Molecular Weight492.59 g/mol
Exact Mass492.24
IUPAC NameN-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-fluorobenzamide
SMILESCOc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C29H33FN2O4/c1-34-25-10-8-21(9-11-25)26-19-32(14-13-20-7-12-27(35-2)28(15-20)36-3)18-23(26)17-31-29(33)22-5-4-6-24(30)16-22/h4-12,15-16,23,26H,13-14,17-19H2,1-3H3,(H,31,33)/t23-,26+/m0/s1
InChIKeyKHCPMKJPSZGCPW-JYFHCDHNSA-N
XLogP4.54
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 54.54
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-fluorobenzamide?
The IUPAC name of N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-fluorobenzamide (CID 54580458) is N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-fluorobenzamide is COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2cccc(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-fluorobenzamide?
The InChIKey is KHCPMKJPSZGCPW-JYFHCDHNSA-N. The full InChI is InChI=1S/C29H33FN2O4/c1-34-25-10-8-21(9-11-25)26-19-32(14-13-20-7-12-27(35-2)28(15-20)36-3)18-23(26)17-31-29(33)22-5-4-6-24(30)16-22/h4-12,15-16,23,26H,13-14,17-19H2,1-3H3,(H,31,33)/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-fluorobenzamide?
N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-fluorobenzamide has a molecular weight of 492.59 g/mol, XLogP of 4.54, 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-fluorobenzamide is sourced from PubChem (CID 54580458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).