bis(but-2-enedioic acid);N-(3-chloro-4-fluorophenyl)-N-(4-pyridin-2-yloxybutyl)pyrrolidin-3-amine

C27H31ClFN3O9 — CID 66657214

IUPACbis(but-2-enedioic acid);N-(3-chloro-4-fluorophenyl)-N-(4-pyridin-2-yloxybutyl)pyrrolidin-3-amine
SMILESFc1ccc(N(CCCCOc2ccccn2)C2CCNC2)cc1Cl.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H23ClFN3O.2C4H4O4/c20-17-13-15(6-7-18(17)21)24(16-8-10-22-14-16)11-3-4-12-25-19-5-1-2-9-23-19;2*5-3(6)1-2-4(7)8/h1-2,5-7,9,13,16,22H,3-4,8,10-12,14H2;2*1-2H,(H,5,6)(H,7,8)
InChIKeyYWBQCIPKMTVSLY-UHFFFAOYSA-N
MW596.01 g/mol
LogP3.33
Rot. Bonds12

About bis(but-2-enedioic acid);N-(3-chloro-4-fluorophenyl)-N-(4-pyridin-2-yloxybutyl)pyrrolidin-3-amine

bis(but-2-enedioic acid);N-(3-chloro-4-fluorophenyl)-N-(4-pyridin-2-yloxybutyl)pyrrolidin-3-amine (PubChem CID 66657214) has the molecular formula C27H31ClFN3O9 and a molecular weight of 596.01 g/mol. Its IUPAC name is bis(but-2-enedioic acid);N-(3-chloro-4-fluorophenyl)-N-(4-pyridin-2-yloxybutyl)pyrrolidin-3-amine.

Molecular Properties

Compound Namebis(but-2-enedioic acid);N-(3-chloro-4-fluorophenyl)-N-(4-pyridin-2-yloxybutyl)pyrrolidin-3-amine
PubChem CID66657214
Molecular FormulaC27H31ClFN3O9
Molecular Weight596.01 g/mol
Exact Mass595.17
IUPAC Namebis(but-2-enedioic acid);N-(3-chloro-4-fluorophenyl)-N-(4-pyridin-2-yloxybutyl)pyrrolidin-3-amine
SMILESFc1ccc(N(CCCCOc2ccccn2)C2CCNC2)cc1Cl.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H23ClFN3O.2C4H4O4/c20-17-13-15(6-7-18(17)21)24(16-8-10-22-14-16)11-3-4-12-25-19-5-1-2-9-23-19;2*5-3(6)1-2-4(7)8/h1-2,5-7,9,13,16,22H,3-4,8,10-12,14H2;2*1-2H,(H,5,6)(H,7,8)
InChIKeyYWBQCIPKMTVSLY-UHFFFAOYSA-N
XLogP3.33
TPSA186.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.01
LogP ≤ 53.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

(3S)-N-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)pyrrolidin-3-amine
CID 15604680
(3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methylsulfanylpropyl)pyrrolidin-3-amine;hydrochloride
CID 66657175
N-(3-chloro-4-fluorophenyl)-N-pyrrolidin-3-ylpyrazin-2-amine
CID 66657165
N-(3-chloro-4-fluorophenyl)-5-fluoro-N-[(3S)-pyrrolidin-3-yl]pyridin-3-amine
CID 15604599
12-pyridin-2-yloxydodeca-2,4-dienoic acid
CID 88522953
(3S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)pyrrolidin-3-amine
CID 69063197
2-(3-chloro-4-fluorophenoxy)-N-piperidin-4-yl-N-propylacetamide
CID 119824506
N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(4-phenoxybutyl)piperidine-4-carboxamide
CID 121413426
(E)-4-(3-chloro-4-fluoro-N-methylanilino)but-2-enoic acid
CID 115237024
2-(pyrrolidin-3-ylmethoxy)pyridine
CID 62371943
2-[2-[(3R)-piperidin-3-yl]ethoxy]pyridine
CID 94409716
5-chloro-N-propyl-N-pyrrolidin-3-ylpyridin-2-amine
CID 63304263

Frequently Asked Questions

What is the IUPAC name of bis(but-2-enedioic acid);N-(3-chloro-4-fluorophenyl)-N-(4-pyridin-2-yloxybutyl)pyrrolidin-3-amine?
The IUPAC name of bis(but-2-enedioic acid);N-(3-chloro-4-fluorophenyl)-N-(4-pyridin-2-yloxybutyl)pyrrolidin-3-amine (CID 66657214) is bis(but-2-enedioic acid);N-(3-chloro-4-fluorophenyl)-N-(4-pyridin-2-yloxybutyl)pyrrolidin-3-amine.
What is the SMILES notation for bis(but-2-enedioic acid);N-(3-chloro-4-fluorophenyl)-N-(4-pyridin-2-yloxybutyl)pyrrolidin-3-amine?
The canonical SMILES for bis(but-2-enedioic acid);N-(3-chloro-4-fluorophenyl)-N-(4-pyridin-2-yloxybutyl)pyrrolidin-3-amine is Fc1ccc(N(CCCCOc2ccccn2)C2CCNC2)cc1Cl.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.
What is the InChIKey of bis(but-2-enedioic acid);N-(3-chloro-4-fluorophenyl)-N-(4-pyridin-2-yloxybutyl)pyrrolidin-3-amine?
The InChIKey is YWBQCIPKMTVSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN3O.2C4H4O4/c20-17-13-15(6-7-18(17)21)24(16-8-10-22-14-16)11-3-4-12-25-19-5-1-2-9-23-19;2*5-3(6)1-2-4(7)8/h1-2,5-7,9,13,16,22H,3-4,8,10-12,14H2;2*1-2H,(H,5,6)(H,7,8).
What are the key properties of bis(but-2-enedioic acid);N-(3-chloro-4-fluorophenyl)-N-(4-pyridin-2-yloxybutyl)pyrrolidin-3-amine?
bis(but-2-enedioic acid);N-(3-chloro-4-fluorophenyl)-N-(4-pyridin-2-yloxybutyl)pyrrolidin-3-amine has a molecular weight of 596.01 g/mol, XLogP of 3.33, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-2-enedioic acid);N-(3-chloro-4-fluorophenyl)-N-(4-pyridin-2-yloxybutyl)pyrrolidin-3-amine is sourced from PubChem (CID 66657214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).