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

C29H32F6N2O3 — CID 25009021

IUPAC(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S,3R)-3-[[(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide
SMILESCOc1ccc([C@@H]2CCN(C[C@@H]3CC[C@H](NC(=O)/C=C/c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)C[C@@H]2O)cc1
InChIInChI=1S/C29H32F6N2O3/c1-40-24-7-4-20(5-8-24)25-10-11-37(17-26(25)38)16-19-2-6-23(14-19)36-27(39)9-3-18-12-21(28(30,31)32)15-22(13-18)29(33,34)35/h3-5,7-9,12-13,15,19,23,25-26,38H,2,6,10-11,14,16-17H2,1H3,(H,36,39)/b9-3+/t19-,23+,25+,26+/m1/s1
InChIKeyLFNJIRTUJIKEBW-KRODOHGESA-N
MW570.57 g/mol
LogP5.88
Rot. Bonds7

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

(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S,3R)-3-[[(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide (PubChem CID 25009021) has the molecular formula C29H32F6N2O3 and a molecular weight of 570.57 g/mol. Its IUPAC name is (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S,3R)-3-[[(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S,3R)-3-[[(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide
PubChem CID25009021
Molecular FormulaC29H32F6N2O3
Molecular Weight570.57 g/mol
Exact Mass570.23
IUPAC Name(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S,3R)-3-[[(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide
SMILESCOc1ccc([C@@H]2CCN(C[C@@H]3CC[C@H](NC(=O)/C=C/c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)C[C@@H]2O)cc1
InChIInChI=1S/C29H32F6N2O3/c1-40-24-7-4-20(5-8-24)25-10-11-37(17-26(25)38)16-19-2-6-23(14-19)36-27(39)9-3-18-12-21(28(30,31)32)15-22(13-18)29(33,34)35/h3-5,7-9,12-13,15,19,23,25-26,38H,2,6,10-11,14,16-17H2,1H3,(H,36,39)/b9-3+/t19-,23+,25+,26+/m1/s1
InChIKeyLFNJIRTUJIKEBW-KRODOHGESA-N
XLogP5.88
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.57
LogP ≤ 55.88
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S,3R)-3-[[(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide?
The IUPAC name of (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S,3R)-3-[[(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide (CID 25009021) is (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S,3R)-3-[[(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S,3R)-3-[[(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S,3R)-3-[[(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide is COc1ccc([C@@H]2CCN(C[C@@H]3CC[C@H](NC(=O)/C=C/c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)C[C@@H]2O)cc1.
What is the InChIKey of (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S,3R)-3-[[(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide?
The InChIKey is LFNJIRTUJIKEBW-KRODOHGESA-N. The full InChI is InChI=1S/C29H32F6N2O3/c1-40-24-7-4-20(5-8-24)25-10-11-37(17-26(25)38)16-19-2-6-23(14-19)36-27(39)9-3-18-12-21(28(30,31)32)15-22(13-18)29(33,34)35/h3-5,7-9,12-13,15,19,23,25-26,38H,2,6,10-11,14,16-17H2,1H3,(H,36,39)/b9-3+/t19-,23+,25+,26+/m1/s1.
What are the key properties of (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S,3R)-3-[[(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide?
(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S,3R)-3-[[(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide has a molecular weight of 570.57 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S,3R)-3-[[(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide is sourced from PubChem (CID 25009021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).