(E)-but-2-enedioic acid;N-[3-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(trifluoromethyl)aniline

C29H29F3N2O4 — CID 22373833

IUPAC(E)-but-2-enedioic acid;N-[3-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cccc(NCCCN2CC=C(c3cccc4ccccc34)CC2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H25F3N2.C4H4O4/c26-25(27,28)21-8-4-9-22(18-21)29-14-5-15-30-16-12-20(13-17-30)24-11-3-7-19-6-1-2-10-23(19)24;5-3(6)1-2-4(7)8/h1-4,6-12,18,29H,5,13-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBQGPWSBYQZHOEI-WLHGVMLRSA-N
MW526.56 g/mol
LogP6.16
Rot. Bonds8

About (E)-but-2-enedioic acid;N-[3-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(trifluoromethyl)aniline

(E)-but-2-enedioic acid;N-[3-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(trifluoromethyl)aniline (PubChem CID 22373833) has the molecular formula C29H29F3N2O4 and a molecular weight of 526.56 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[3-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[3-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(trifluoromethyl)aniline
PubChem CID22373833
Molecular FormulaC29H29F3N2O4
Molecular Weight526.56 g/mol
Exact Mass526.21
IUPAC Name(E)-but-2-enedioic acid;N-[3-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cccc(NCCCN2CC=C(c3cccc4ccccc34)CC2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H25F3N2.C4H4O4/c26-25(27,28)21-8-4-9-22(18-21)29-14-5-15-30-16-12-20(13-17-30)24-11-3-7-19-6-1-2-10-23(19)24;5-3(6)1-2-4(7)8/h1-4,6-12,18,29H,5,13-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBQGPWSBYQZHOEI-WLHGVMLRSA-N
XLogP6.16
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Piperazine, 1-(1-naphthalenyl)-, (Z)-2-butenedioate (1:1)
CID 6446344
Piperazine, 1-(2-naphthalenyl)-, (Z)-2-butenedioate (1:1)
CID 6446348
1-Piperazinepropanamine, 4-(2-naphthalenyl)-, (Z)-2-butenedioate (1:2)
CID 6446351
Piperazine, 1-(5,6,7,8-tetrahydro-1-naphthalenyl)-, (Z)-2-butenedioate (1:1)
CID 6446352
Piperazine, 1-(5,6,7,8-tetrahydro-2-naphthalenyl)-, (Z)-2-butenedioate (1:1)
CID 6446353
N-(azetidin-3-ylmethyl)-N-[(3-methylphenyl)methyl]naphthalen-2-amine;2,2,2-trifluoroacetic acid
CID 118713785
methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate
CID 134850921
N-[3-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(trifluoromethyl)aniline
CID 15295414
6-methyl-N-(naphthalen-1-ylmethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 17966568
(E)-but-2-enedioic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 44553172
(E)-but-2-enedioic acid;(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 51037374
6-methyl-N-(naphthalen-1-ylmethyl)-2-oxo-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 66725457

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-[3-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(trifluoromethyl)aniline?
The IUPAC name of (E)-but-2-enedioic acid;N-[3-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(trifluoromethyl)aniline (CID 22373833) is (E)-but-2-enedioic acid;N-[3-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[3-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for (E)-but-2-enedioic acid;N-[3-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(trifluoromethyl)aniline is FC(F)(F)c1cccc(NCCCN2CC=C(c3cccc4ccccc34)CC2)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-[3-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(trifluoromethyl)aniline?
The InChIKey is BQGPWSBYQZHOEI-WLHGVMLRSA-N. The full InChI is InChI=1S/C25H25F3N2.C4H4O4/c26-25(27,28)21-8-4-9-22(18-21)29-14-5-15-30-16-12-20(13-17-30)24-11-3-7-19-6-1-2-10-23(19)24;5-3(6)1-2-4(7)8/h1-4,6-12,18,29H,5,13-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-[3-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(trifluoromethyl)aniline?
(E)-but-2-enedioic acid;N-[3-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(trifluoromethyl)aniline has a molecular weight of 526.56 g/mol, XLogP of 6.16, 8 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-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 22373833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).