(Z)-but-2-enedioic acid;(3S,4R)-3-(2-fluorophenyl)-4-(3-fluorophenyl)-1-methylpiperidin-4-ol

C22H23F2NO5 — CID 70455582

IUPAC(Z)-but-2-enedioic acid;(3S,4R)-3-(2-fluorophenyl)-4-(3-fluorophenyl)-1-methylpiperidin-4-ol
SMILESCN1CC[C@](O)(c2cccc(F)c2)[C@@H](c2ccccc2F)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H19F2NO.C4H4O4/c1-21-10-9-18(22,13-5-4-6-14(19)11-13)16(12-21)15-7-2-3-8-17(15)20;5-3(6)1-2-4(7)8/h2-8,11,16,22H,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,18+;/m1./s1
InChIKeyIAENNMYHNSSANT-KQYRMIMTSA-N
MW419.42 g/mol
LogP2.98
Rot. Bonds4

About (Z)-but-2-enedioic acid;(3S,4R)-3-(2-fluorophenyl)-4-(3-fluorophenyl)-1-methylpiperidin-4-ol

(Z)-but-2-enedioic acid;(3S,4R)-3-(2-fluorophenyl)-4-(3-fluorophenyl)-1-methylpiperidin-4-ol (PubChem CID 70455582) has the molecular formula C22H23F2NO5 and a molecular weight of 419.42 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(3S,4R)-3-(2-fluorophenyl)-4-(3-fluorophenyl)-1-methylpiperidin-4-ol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(3S,4R)-3-(2-fluorophenyl)-4-(3-fluorophenyl)-1-methylpiperidin-4-ol
PubChem CID70455582
Molecular FormulaC22H23F2NO5
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Name(Z)-but-2-enedioic acid;(3S,4R)-3-(2-fluorophenyl)-4-(3-fluorophenyl)-1-methylpiperidin-4-ol
SMILESCN1CC[C@](O)(c2cccc(F)c2)[C@@H](c2ccccc2F)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H19F2NO.C4H4O4/c1-21-10-9-18(22,13-5-4-6-14(19)11-13)16(12-21)15-7-2-3-8-17(15)20;5-3(6)1-2-4(7)8/h2-8,11,16,22H,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,18+;/m1./s1
InChIKeyIAENNMYHNSSANT-KQYRMIMTSA-N
XLogP2.98
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluorophenyl)-1-methyl-4-phenylpiperidin-4-ol
CID 13469603
(3S,4S)-3-(2-fluorophenyl)-1-methyl-4-phenylpiperidin-4-ol
CID 54168039
4-(4-chlorophenyl)-3-(2-fluorophenyl)-1-methylpiperidin-4-ol
CID 13469635
(3S,4R)-3-(2-fluorophenyl)-4-(2-methoxyphenyl)-1-methylpiperidin-4-ol
CID 13469617
(4aR,9bS)-4a-(3-fluorophenyl)-2-methyl-1,3,4,9b-tetrahydro-[1]benzofuro[3,2-c]pyridine;hydrochloride
CID 13469701
(3S,4S)-1,3-dimethyl-4-(3-methylphenyl)piperidin-4-ol
CID 59263185
3-(3-chloro-5-methylphenyl)-1-methyl-4-(3-methylphenyl)piperidin-4-ol
CID 142054708
1-(3-fluorophenyl)-2-methylcyclopropan-1-ol
CID 79333941
[3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(3-fluorophenyl)methanone
CID 156601763
(Z)-3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]prop-2-enoic acid
CID 14347553
[1-(3-fluorophenyl)cyclopentyl]-(4-methylpiperazin-1-yl)methanone
CID 112759609
(3R,4R)-3-methoxy-1-methyl-4-phenylpiperidin-4-ol
CID 71056439

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(3S,4R)-3-(2-fluorophenyl)-4-(3-fluorophenyl)-1-methylpiperidin-4-ol?
The IUPAC name of (Z)-but-2-enedioic acid;(3S,4R)-3-(2-fluorophenyl)-4-(3-fluorophenyl)-1-methylpiperidin-4-ol (CID 70455582) is (Z)-but-2-enedioic acid;(3S,4R)-3-(2-fluorophenyl)-4-(3-fluorophenyl)-1-methylpiperidin-4-ol.
What is the SMILES notation for (Z)-but-2-enedioic acid;(3S,4R)-3-(2-fluorophenyl)-4-(3-fluorophenyl)-1-methylpiperidin-4-ol?
The canonical SMILES for (Z)-but-2-enedioic acid;(3S,4R)-3-(2-fluorophenyl)-4-(3-fluorophenyl)-1-methylpiperidin-4-ol is CN1CC[C@](O)(c2cccc(F)c2)[C@@H](c2ccccc2F)C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(3S,4R)-3-(2-fluorophenyl)-4-(3-fluorophenyl)-1-methylpiperidin-4-ol?
The InChIKey is IAENNMYHNSSANT-KQYRMIMTSA-N. The full InChI is InChI=1S/C18H19F2NO.C4H4O4/c1-21-10-9-18(22,13-5-4-6-14(19)11-13)16(12-21)15-7-2-3-8-17(15)20;5-3(6)1-2-4(7)8/h2-8,11,16,22H,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,18+;/m1./s1.
What are the key properties of (Z)-but-2-enedioic acid;(3S,4R)-3-(2-fluorophenyl)-4-(3-fluorophenyl)-1-methylpiperidin-4-ol?
(Z)-but-2-enedioic acid;(3S,4R)-3-(2-fluorophenyl)-4-(3-fluorophenyl)-1-methylpiperidin-4-ol has a molecular weight of 419.42 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(3S,4R)-3-(2-fluorophenyl)-4-(3-fluorophenyl)-1-methylpiperidin-4-ol is sourced from PubChem (CID 70455582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).