(2S)-2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-prop-2-enylpropanamide

C20H24F2N2O2 — CID 118934334

IUPAC(2S)-2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)/C=C/C1CCCC1
InChIInChI=1S/C20H24F2N2O2/c1-2-9-23-20(26)18(12-15-10-16(21)13-17(22)11-15)24-19(25)8-7-14-5-3-4-6-14/h2,7-8,10-11,13-14,18H,1,3-6,9,12H2,(H,23,26)(H,24,25)/b8-7+/t18-/m0/s1
InChIKeyAIQXKQLOUPTWAH-DVBCCOPCSA-N
MW362.42 g/mol
LogP3.04
Rot. Bonds8

About (2S)-2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-prop-2-enylpropanamide

(2S)-2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-prop-2-enylpropanamide (PubChem CID 118934334) has the molecular formula C20H24F2N2O2 and a molecular weight of 362.42 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-prop-2-enylpropanamide
PubChem CID118934334
Molecular FormulaC20H24F2N2O2
Molecular Weight362.42 g/mol
Exact Mass362.18
IUPAC Name(2S)-2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)/C=C/C1CCCC1
InChIInChI=1S/C20H24F2N2O2/c1-2-9-23-20(26)18(12-15-10-16(21)13-17(22)11-15)24-19(25)8-7-14-5-3-4-6-14/h2,7-8,10-11,13-14,18H,1,3-6,9,12H2,(H,23,26)(H,24,25)/b8-7+/t18-/m0/s1
InChIKeyAIQXKQLOUPTWAH-DVBCCOPCSA-N
XLogP3.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-prop-2-enylpropanamide?
The IUPAC name of (2S)-2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-prop-2-enylpropanamide (CID 118934334) is (2S)-2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-prop-2-enylpropanamide.
What is the SMILES notation for (2S)-2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-prop-2-enylpropanamide?
The canonical SMILES for (2S)-2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-prop-2-enylpropanamide is C=CCNC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)/C=C/C1CCCC1.
What is the InChIKey of (2S)-2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-prop-2-enylpropanamide?
The InChIKey is AIQXKQLOUPTWAH-DVBCCOPCSA-N. The full InChI is InChI=1S/C20H24F2N2O2/c1-2-9-23-20(26)18(12-15-10-16(21)13-17(22)11-15)24-19(25)8-7-14-5-3-4-6-14/h2,7-8,10-11,13-14,18H,1,3-6,9,12H2,(H,23,26)(H,24,25)/b8-7+/t18-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-prop-2-enylpropanamide?
(2S)-2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-prop-2-enylpropanamide has a molecular weight of 362.42 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-prop-2-enylpropanamide is sourced from PubChem (CID 118934334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).