(E)-N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide

C20H23FN2O2S — CID 131897969

IUPAC(E)-N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(CO)cs1)NCC1CCN(Cc2ccccc2F)C1
InChIInChI=1S/C20H23FN2O2S/c21-19-4-2-1-3-17(19)12-23-8-7-15(11-23)10-22-20(25)6-5-18-9-16(13-24)14-26-18/h1-6,9,14-15,24H,7-8,10-13H2,(H,22,25)/b6-5+
InChIKeyRHPMXYLBKOBIOL-AATRIKPKSA-N
MW374.48 g/mol
LogP3.03
Rot. Bonds7

About (E)-N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide

(E)-N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide (PubChem CID 131897969) has the molecular formula C20H23FN2O2S and a molecular weight of 374.48 g/mol. Its IUPAC name is (E)-N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide
PubChem CID131897969
Molecular FormulaC20H23FN2O2S
Molecular Weight374.48 g/mol
Exact Mass374.15
IUPAC Name(E)-N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(CO)cs1)NCC1CCN(Cc2ccccc2F)C1
InChIInChI=1S/C20H23FN2O2S/c21-19-4-2-1-3-17(19)12-23-8-7-15(11-23)10-22-20(25)6-5-18-9-16(13-24)14-26-18/h1-6,9,14-15,24H,7-8,10-13H2,(H,22,25)/b6-5+
InChIKeyRHPMXYLBKOBIOL-AATRIKPKSA-N
XLogP3.03
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxamide
CID 95205845
N-[[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
CID 95388374
1-amino-N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 154884967
N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine
CID 55081574
N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-hydroxypyridine-2-carboxamide
CID 56709536
N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]cyclopropanamine
CID 62512068
1-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea
CID 56743428
(Z)-3-(2,6-difluorophenyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]prop-2-enamide
CID 98479465
3-thiophen-2-yl-N-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]prop-2-enamide
CID 71961623
1-amino-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopentane-1-carboxamide
CID 95214307
N-[1-(benzenesulfonyl)piperidin-4-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide
CID 171139963
N-[[(3S)-1-[(2-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 95217230

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide (CID 131897969) is (E)-N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide is O=C(/C=C/c1cc(CO)cs1)NCC1CCN(Cc2ccccc2F)C1.
What is the InChIKey of (E)-N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide?
The InChIKey is RHPMXYLBKOBIOL-AATRIKPKSA-N. The full InChI is InChI=1S/C20H23FN2O2S/c21-19-4-2-1-3-17(19)12-23-8-7-15(11-23)10-22-20(25)6-5-18-9-16(13-24)14-26-18/h1-6,9,14-15,24H,7-8,10-13H2,(H,22,25)/b6-5+.
What are the key properties of (E)-N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide?
(E)-N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide has a molecular weight of 374.48 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 131897969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).