(3-fluoro-4-methoxyphenyl)-[4-[(2S)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone

C27H34FN3O3 — CID 92761830

IUPAC(3-fluoro-4-methoxyphenyl)-[4-[(2S)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone
SMILESC=CCO[C@H](CN1CCN(C(=O)c2ccc(OC)c(F)c2)CC1)c1cccc(N2CCCC2)c1
InChIInChI=1S/C27H34FN3O3/c1-3-17-34-26(21-7-6-8-23(18-21)30-11-4-5-12-30)20-29-13-15-31(16-14-29)27(32)22-9-10-25(33-2)24(28)19-22/h3,6-10,18-19,26H,1,4-5,11-17,20H2,2H3/t26-/m1/s1
InChIKeyXMEWVTKVNTVTSQ-AREMUKBSSA-N
MW467.59 g/mol
LogP4.14
Rot. Bonds9

About (3-fluoro-4-methoxyphenyl)-[4-[(2S)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone

(3-fluoro-4-methoxyphenyl)-[4-[(2S)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone (PubChem CID 92761830) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)-[4-[(2S)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)-[4-[(2S)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone
PubChem CID92761830
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC Name(3-fluoro-4-methoxyphenyl)-[4-[(2S)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone
SMILESC=CCO[C@H](CN1CCN(C(=O)c2ccc(OC)c(F)c2)CC1)c1cccc(N2CCCC2)c1
InChIInChI=1S/C27H34FN3O3/c1-3-17-34-26(21-7-6-8-23(18-21)30-11-4-5-12-30)20-29-13-15-31(16-14-29)27(32)22-9-10-25(33-2)24(28)19-22/h3,6-10,18-19,26H,1,4-5,11-17,20H2,2H3/t26-/m1/s1
InChIKeyXMEWVTKVNTVTSQ-AREMUKBSSA-N
XLogP4.14
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2R)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone
CID 98188757
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46091120
1-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 32754911
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazin-1-yl]methanone
CID 92771809
cyclohexyl-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]methanone
CID 110801032
4-[[2-[4-(furan-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 42691486
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 18115984
4-[[(1R)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 92772696
(3-fluoro-4-methoxyphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122339788
methyl 4-[[(1S)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 92772055
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 113076928

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)-[4-[(2S)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methoxyphenyl)-[4-[(2S)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone (CID 92761830) is (3-fluoro-4-methoxyphenyl)-[4-[(2S)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)-[4-[(2S)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)-[4-[(2S)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone is C=CCO[C@H](CN1CCN(C(=O)c2ccc(OC)c(F)c2)CC1)c1cccc(N2CCCC2)c1.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)-[4-[(2S)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone?
The InChIKey is XMEWVTKVNTVTSQ-AREMUKBSSA-N. The full InChI is InChI=1S/C27H34FN3O3/c1-3-17-34-26(21-7-6-8-23(18-21)30-11-4-5-12-30)20-29-13-15-31(16-14-29)27(32)22-9-10-25(33-2)24(28)19-22/h3,6-10,18-19,26H,1,4-5,11-17,20H2,2H3/t26-/m1/s1.
What are the key properties of (3-fluoro-4-methoxyphenyl)-[4-[(2S)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone?
(3-fluoro-4-methoxyphenyl)-[4-[(2S)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone has a molecular weight of 467.59 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)-[4-[(2S)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 92761830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).