(E)-but-2-enedioic acid;N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine

C21H27ClF4N2O4 — CID 161190083

IUPAC(E)-but-2-enedioic acid;N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine
SMILESCC(C)CN(Cc1c(C(F)(F)F)ccc(Cl)c1F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H23ClF4N2.C4H4O4/c1-11(2)9-24(12-5-7-23-8-6-12)10-13-14(17(20,21)22)3-4-15(18)16(13)19;5-3(6)1-2-4(7)8/h3-4,11-12,23H,5-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVCVLMPJUEWJDEQ-WLHGVMLRSA-N
MW482.90 g/mol
LogP4.42
Rot. Bonds7

About (E)-but-2-enedioic acid;N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine

(E)-but-2-enedioic acid;N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine (PubChem CID 161190083) has the molecular formula C21H27ClF4N2O4 and a molecular weight of 482.90 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine
PubChem CID161190083
Molecular FormulaC21H27ClF4N2O4
Molecular Weight482.90 g/mol
Exact Mass482.16
IUPAC Name(E)-but-2-enedioic acid;N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine
SMILESCC(C)CN(Cc1c(C(F)(F)F)ccc(Cl)c1F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H23ClF4N2.C4H4O4/c1-11(2)9-24(12-5-7-23-8-6-12)10-13-14(17(20,21)22)3-4-15(18)16(13)19;5-3(6)1-2-4(7)8/h3-4,11-12,23H,5-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVCVLMPJUEWJDEQ-WLHGVMLRSA-N
XLogP4.42
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.90
LogP ≤ 54.42
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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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine?
The IUPAC name of (E)-but-2-enedioic acid;N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine (CID 161190083) is (E)-but-2-enedioic acid;N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine is CC(C)CN(Cc1c(C(F)(F)F)ccc(Cl)c1F)C1CCNCC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine?
The InChIKey is VCVLMPJUEWJDEQ-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H23ClF4N2.C4H4O4/c1-11(2)9-24(12-5-7-23-8-6-12)10-13-14(17(20,21)22)3-4-15(18)16(13)19;5-3(6)1-2-4(7)8/h3-4,11-12,23H,5-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine?
(E)-but-2-enedioic acid;N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine has a molecular weight of 482.90 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine is sourced from PubChem (CID 161190083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).