(E)-3-(3,5-difluorophenyl)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide

C27H32F2N2O2 — CID 25007996

IUPAC(E)-3-(3,5-difluorophenyl)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide
SMILESCOc1ccc(C2CCN(C[C@@H]3CC[C@H](NC(=O)/C=C/c4cc(F)cc(F)c4)C3)CC2)cc1
InChIInChI=1S/C27H32F2N2O2/c1-33-26-7-4-21(5-8-26)22-10-12-31(13-11-22)18-20-2-6-25(16-20)30-27(32)9-3-19-14-23(28)17-24(29)15-19/h3-5,7-9,14-15,17,20,22,25H,2,6,10-13,16,18H2,1H3,(H,30,32)/b9-3+/t20-,25+/m1/s1
InChIKeyVGGAERSVYZEQQX-SSZUCMNVSA-N
MW454.56 g/mol
LogP5.15
Rot. Bonds7

About (E)-3-(3,5-difluorophenyl)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide

(E)-3-(3,5-difluorophenyl)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide (PubChem CID 25007996) has the molecular formula C27H32F2N2O2 and a molecular weight of 454.56 g/mol. Its IUPAC name is (E)-3-(3,5-difluorophenyl)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-difluorophenyl)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide
PubChem CID25007996
Molecular FormulaC27H32F2N2O2
Molecular Weight454.56 g/mol
Exact Mass454.24
IUPAC Name(E)-3-(3,5-difluorophenyl)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide
SMILESCOc1ccc(C2CCN(C[C@@H]3CC[C@H](NC(=O)/C=C/c4cc(F)cc(F)c4)C3)CC2)cc1
InChIInChI=1S/C27H32F2N2O2/c1-33-26-7-4-21(5-8-26)22-10-12-31(13-11-22)18-20-2-6-25(16-20)30-27(32)9-3-19-14-23(28)17-24(29)15-19/h3-5,7-9,14-15,17,20,22,25H,2,6,10-13,16,18H2,1H3,(H,30,32)/b9-3+/t20-,25+/m1/s1
InChIKeyVGGAERSVYZEQQX-SSZUCMNVSA-N
XLogP5.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-difluorophenyl)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,5-difluorophenyl)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide (CID 25007996) is (E)-3-(3,5-difluorophenyl)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-difluorophenyl)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-difluorophenyl)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide is COc1ccc(C2CCN(C[C@@H]3CC[C@H](NC(=O)/C=C/c4cc(F)cc(F)c4)C3)CC2)cc1.
What is the InChIKey of (E)-3-(3,5-difluorophenyl)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide?
The InChIKey is VGGAERSVYZEQQX-SSZUCMNVSA-N. The full InChI is InChI=1S/C27H32F2N2O2/c1-33-26-7-4-21(5-8-26)22-10-12-31(13-11-22)18-20-2-6-25(16-20)30-27(32)9-3-19-14-23(28)17-24(29)15-19/h3-5,7-9,14-15,17,20,22,25H,2,6,10-13,16,18H2,1H3,(H,30,32)/b9-3+/t20-,25+/m1/s1.
What are the key properties of (E)-3-(3,5-difluorophenyl)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide?
(E)-3-(3,5-difluorophenyl)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide has a molecular weight of 454.56 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-difluorophenyl)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide is sourced from PubChem (CID 25007996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).