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

C27H31F3N2O2 — CID 25007995

IUPAC(E)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3-(3,4,5-trifluorophenyl)prop-2-enamide
SMILESCOc1ccc(C2CCN(C[C@@H]3CC[C@H](NC(=O)/C=C/c4cc(F)c(F)c(F)c4)C3)CC2)cc1
InChIInChI=1S/C27H31F3N2O2/c1-34-23-7-4-20(5-8-23)21-10-12-32(13-11-21)17-19-2-6-22(14-19)31-26(33)9-3-18-15-24(28)27(30)25(29)16-18/h3-5,7-9,15-16,19,21-22H,2,6,10-14,17H2,1H3,(H,31,33)/b9-3+/t19-,22+/m1/s1
InChIKeyWTRAKJGFQMWFED-DQZIJKFVSA-N
MW472.55 g/mol
LogP5.29
Rot. Bonds7

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

(E)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3-(3,4,5-trifluorophenyl)prop-2-enamide (PubChem CID 25007995) has the molecular formula C27H31F3N2O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is (E)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3-(3,4,5-trifluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3-(3,4,5-trifluorophenyl)prop-2-enamide
PubChem CID25007995
Molecular FormulaC27H31F3N2O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name(E)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3-(3,4,5-trifluorophenyl)prop-2-enamide
SMILESCOc1ccc(C2CCN(C[C@@H]3CC[C@H](NC(=O)/C=C/c4cc(F)c(F)c(F)c4)C3)CC2)cc1
InChIInChI=1S/C27H31F3N2O2/c1-34-23-7-4-20(5-8-23)21-10-12-32(13-11-21)17-19-2-6-22(14-19)31-26(33)9-3-18-15-24(28)27(30)25(29)16-18/h3-5,7-9,15-16,19,21-22H,2,6,10-14,17H2,1H3,(H,31,33)/b9-3+/t19-,22+/m1/s1
InChIKeyWTRAKJGFQMWFED-DQZIJKFVSA-N
XLogP5.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3-(3,4,5-trifluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3-(3,4,5-trifluorophenyl)prop-2-enamide (CID 25007995) is (E)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3-(3,4,5-trifluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3-(3,4,5-trifluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3-(3,4,5-trifluorophenyl)prop-2-enamide is COc1ccc(C2CCN(C[C@@H]3CC[C@H](NC(=O)/C=C/c4cc(F)c(F)c(F)c4)C3)CC2)cc1.
What is the InChIKey of (E)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3-(3,4,5-trifluorophenyl)prop-2-enamide?
The InChIKey is WTRAKJGFQMWFED-DQZIJKFVSA-N. The full InChI is InChI=1S/C27H31F3N2O2/c1-34-23-7-4-20(5-8-23)21-10-12-32(13-11-21)17-19-2-6-22(14-19)31-26(33)9-3-18-15-24(28)27(30)25(29)16-18/h3-5,7-9,15-16,19,21-22H,2,6,10-14,17H2,1H3,(H,31,33)/b9-3+/t19-,22+/m1/s1.
What are the key properties of (E)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3-(3,4,5-trifluorophenyl)prop-2-enamide?
(E)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3-(3,4,5-trifluorophenyl)prop-2-enamide has a molecular weight of 472.55 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]-3-(3,4,5-trifluorophenyl)prop-2-enamide is sourced from PubChem (CID 25007995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).