(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-propylpyrrolidine-3-carboxamide

C23H27FN2O4 — CID 93150688

IUPAC(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-propylpyrrolidine-3-carboxamide
SMILESCCCNC(=O)[C@H]1CN(C(=O)c2ccccc2F)C[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C23H27FN2O4/c1-4-11-25-22(27)19-14-26(23(28)16-7-5-6-8-20(16)24)13-18(19)17-12-15(29-2)9-10-21(17)30-3/h5-10,12,18-19H,4,11,13-14H2,1-3H3,(H,25,27)/t18-,19+/m1/s1
InChIKeyRTUBGCJTMQDXMW-MOPGFXCFSA-N
MW414.48 g/mol
LogP3.22
Rot. Bonds7

About (3R,4S)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-propylpyrrolidine-3-carboxamide

(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-propylpyrrolidine-3-carboxamide (PubChem CID 93150688) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is (3R,4S)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-propylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-propylpyrrolidine-3-carboxamide
PubChem CID93150688
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-propylpyrrolidine-3-carboxamide
SMILESCCCNC(=O)[C@H]1CN(C(=O)c2ccccc2F)C[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C23H27FN2O4/c1-4-11-25-22(27)19-14-26(23(28)16-7-5-6-8-20(16)24)13-18(19)17-12-15(29-2)9-10-21(17)30-3/h5-10,12,18-19H,4,11,13-14H2,1-3H3,(H,25,27)/t18-,19+/m1/s1
InChIKeyRTUBGCJTMQDXMW-MOPGFXCFSA-N
XLogP3.22
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-propylpyrrolidine-3-carboxamide
CID 42680798
(3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93150493
(3S,4R)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150817
(3R,4S)-4-(2,4-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154103
4-(2,5-dimethoxyphenyl)-1-N-ethyl-3-N-propylpyrrolidine-1,3-dicarboxamide
CID 42680911
(3S,4S)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150647
(3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
CID 93150775
(3R,4R)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150722
1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)-N-propylpyrrolidine-3-carboxamide
CID 42681036
(3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93150504
(3R,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150796
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93153767

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-propylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-propylpyrrolidine-3-carboxamide (CID 93150688) is (3R,4S)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-propylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-propylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-propylpyrrolidine-3-carboxamide is CCCNC(=O)[C@H]1CN(C(=O)c2ccccc2F)C[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of (3R,4S)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-propylpyrrolidine-3-carboxamide?
The InChIKey is RTUBGCJTMQDXMW-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-4-11-25-22(27)19-14-26(23(28)16-7-5-6-8-20(16)24)13-18(19)17-12-15(29-2)9-10-21(17)30-3/h5-10,12,18-19H,4,11,13-14H2,1-3H3,(H,25,27)/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-propylpyrrolidine-3-carboxamide?
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-propylpyrrolidine-3-carboxamide has a molecular weight of 414.48 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-propylpyrrolidine-3-carboxamide is sourced from PubChem (CID 93150688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).