[(3S,4R)-1-(2-fluorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone

C25H29FN2O5 — CID 93150155

IUPAC[(3S,4R)-1-(2-fluorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1cc([C@@H]2CN(C(=O)c3ccccc3F)C[C@H]2C(=O)N2CCCC2)cc(OC)c1OC
InChIInChI=1S/C25H29FN2O5/c1-31-21-12-16(13-22(32-2)23(21)33-3)18-14-28(24(29)17-8-4-5-9-20(17)26)15-19(18)25(30)27-10-6-7-11-27/h4-5,8-9,12-13,18-19H,6-7,10-11,14-15H2,1-3H3/t18-,19+/m0/s1
InChIKeyKVARBMGWAJWSHA-RBUKOAKNSA-N
MW456.51 g/mol
LogP3.33
Rot. Bonds6

About [(3S,4R)-1-(2-fluorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone

[(3S,4R)-1-(2-fluorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 93150155) has the molecular formula C25H29FN2O5 and a molecular weight of 456.51 g/mol. Its IUPAC name is [(3S,4R)-1-(2-fluorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3S,4R)-1-(2-fluorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID93150155
Molecular FormulaC25H29FN2O5
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Name[(3S,4R)-1-(2-fluorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1cc([C@@H]2CN(C(=O)c3ccccc3F)C[C@H]2C(=O)N2CCCC2)cc(OC)c1OC
InChIInChI=1S/C25H29FN2O5/c1-31-21-12-16(13-22(32-2)23(21)33-3)18-14-28(24(29)17-8-4-5-9-20(17)26)15-19(18)25(30)27-10-6-7-11-27/h4-5,8-9,12-13,18-19H,6-7,10-11,14-15H2,1-3H3/t18-,19+/m0/s1
InChIKeyKVARBMGWAJWSHA-RBUKOAKNSA-N
XLogP3.33
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-fluorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 42826342
[(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 93150211
[1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42680661
3,3-dimethyl-1-[(3S,4R)-3-(piperidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 93150194
[1-(2-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 42681993
[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R)-1-(thiophene-2-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]methanone
CID 98442583
[1-(3-chlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42826347
[1-(2-chlorobenzoyl)-4-phenylpyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42825796
[(3R,4R)-1-(3-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 98184874
(3S,4R)-1-benzoyl-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149858
1-(4-fluorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826294
(1-benzoyl-4-phenylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 42680169

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-(2-fluorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3S,4R)-1-(2-fluorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (CID 93150155) is [(3S,4R)-1-(2-fluorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3S,4R)-1-(2-fluorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3S,4R)-1-(2-fluorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is COc1cc([C@@H]2CN(C(=O)c3ccccc3F)C[C@H]2C(=O)N2CCCC2)cc(OC)c1OC.
What is the InChIKey of [(3S,4R)-1-(2-fluorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is KVARBMGWAJWSHA-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H29FN2O5/c1-31-21-12-16(13-22(32-2)23(21)33-3)18-14-28(24(29)17-8-4-5-9-20(17)26)15-19(18)25(30)27-10-6-7-11-27/h4-5,8-9,12-13,18-19H,6-7,10-11,14-15H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of [(3S,4R)-1-(2-fluorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
[(3S,4R)-1-(2-fluorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 456.51 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-(2-fluorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 93150155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).