1-[(2Z,3E)-4-(1,1-difluoroethyl)-2-[4-(ethenylamino)butan-2-ylidene]hexa-3,5-dienyl]-N,N-bis(naphthalen-2-ylmethyl)pyrrolidin-3-amine;ethene

C42H49F2N3 — CID 143675064

IUPAC1-[(2Z,3E)-4-(1,1-difluoroethyl)-2-[4-(ethenylamino)butan-2-ylidene]hexa-3,5-dienyl]-N,N-bis(naphthalen-2-ylmethyl)pyrrolidin-3-amine;ethene
SMILESC=C.C=CNCC/C(C)=C(/C=C(\C=C)C(C)(F)F)CN1CCC(N(Cc2ccc3ccccc3c2)Cc2ccc3ccccc3c2)C1
InChIInChI=1S/C40H45F2N3.C2H4/c1-5-38(40(4,41)42)25-37(30(3)19-21-43-6-2)28-44-22-20-39(29-44)45(26-31-15-17-33-11-7-9-13-35(33)23-31)27-32-16-18-34-12-8-10-14-36(34)24-32;1-2/h5-18,23-25,39,43H,1-2,19-22,26-29H2,3-4H3;1-2H2/b37-30-,38-25+;
InChIKeyQDRBNAUEODPTQV-MQTVPUKESA-N
MW633.87 g/mol
LogP10.08
Rot. Bonds14

About 1-[(2Z,3E)-4-(1,1-difluoroethyl)-2-[4-(ethenylamino)butan-2-ylidene]hexa-3,5-dienyl]-N,N-bis(naphthalen-2-ylmethyl)pyrrolidin-3-amine;ethene

1-[(2Z,3E)-4-(1,1-difluoroethyl)-2-[4-(ethenylamino)butan-2-ylidene]hexa-3,5-dienyl]-N,N-bis(naphthalen-2-ylmethyl)pyrrolidin-3-amine;ethene (PubChem CID 143675064) has the molecular formula C42H49F2N3 and a molecular weight of 633.87 g/mol. Its IUPAC name is 1-[(2Z,3E)-4-(1,1-difluoroethyl)-2-[4-(ethenylamino)butan-2-ylidene]hexa-3,5-dienyl]-N,N-bis(naphthalen-2-ylmethyl)pyrrolidin-3-amine;ethene.

Molecular Properties

Compound Name1-[(2Z,3E)-4-(1,1-difluoroethyl)-2-[4-(ethenylamino)butan-2-ylidene]hexa-3,5-dienyl]-N,N-bis(naphthalen-2-ylmethyl)pyrrolidin-3-amine;ethene
PubChem CID143675064
Molecular FormulaC42H49F2N3
Molecular Weight633.87 g/mol
Exact Mass633.39
IUPAC Name1-[(2Z,3E)-4-(1,1-difluoroethyl)-2-[4-(ethenylamino)butan-2-ylidene]hexa-3,5-dienyl]-N,N-bis(naphthalen-2-ylmethyl)pyrrolidin-3-amine;ethene
SMILESC=C.C=CNCC/C(C)=C(/C=C(\C=C)C(C)(F)F)CN1CCC(N(Cc2ccc3ccccc3c2)Cc2ccc3ccccc3c2)C1
InChIInChI=1S/C40H45F2N3.C2H4/c1-5-38(40(4,41)42)25-37(30(3)19-21-43-6-2)28-44-22-20-39(29-44)45(26-31-15-17-33-11-7-9-13-35(33)23-31)27-32-16-18-34-12-8-10-14-36(34)24-32;1-2/h5-18,23-25,39,43H,1-2,19-22,26-29H2,3-4H3;1-2H2/b37-30-,38-25+;
InChIKeyQDRBNAUEODPTQV-MQTVPUKESA-N
XLogP10.08
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.87
LogP ≤ 510.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2Z,3E)-4-(1,1-difluoroethyl)-2-[4-(ethenylamino)butan-2-ylidene]hexa-3,5-dienyl]-N,N-bis(naphthalen-2-ylmethyl)pyrrolidin-3-amine;ethene with MolForge

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Related Compounds

Cinacalcet
CID 156419
9,10-Anthracenedimethanamine, N,N'-bis(2-(dimethylamino)ethyl)-
CID 60242
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CID 6101856
1-(2-(Naphthalen-2-yl)-1-phenylethyl)piperazine
CID 44414860
(S)-N-butyl-N-(naphthalen-2-ylmethyl)pyrrolidin-3-amine
CID 44592195
[(1S)-1-benzyl-2-(methylamino)ethyl]-[(2R)-3-(1-naphthyl)-2-[2-(p-tolyl)ethylamino]propyl]amine
CID 24793742
N-benzyl-1-[(6-fluoronaphthalen-2-yl)methyl]piperidin-4-amine
CID 44452304
N-(naphthalen-2-ylmethyl)-3-[4-[3-(naphthalen-2-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride
CID 44531828
N'-methyl-N-(naphthalen-2-ylmethyl)-N'-[3-(naphthalen-2-ylmethylamino)propyl]propane-1,3-diamine;hydrochloride
CID 44531846
(R)-N-methyl-N-(naphthalen-2-ylmethyl)pyrrolidin-3-amine
CID 44592156
(R)-N-isobutyl-N-(naphthalen-2-ylmethyl)pyrrolidin-3-amine
CID 44592157
(S)-N-methyl-N-(naphthalen-2-ylmethyl)pyrrolidin-3-amine
CID 44592158

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z,3E)-4-(1,1-difluoroethyl)-2-[4-(ethenylamino)butan-2-ylidene]hexa-3,5-dienyl]-N,N-bis(naphthalen-2-ylmethyl)pyrrolidin-3-amine;ethene?
The IUPAC name of 1-[(2Z,3E)-4-(1,1-difluoroethyl)-2-[4-(ethenylamino)butan-2-ylidene]hexa-3,5-dienyl]-N,N-bis(naphthalen-2-ylmethyl)pyrrolidin-3-amine;ethene (CID 143675064) is 1-[(2Z,3E)-4-(1,1-difluoroethyl)-2-[4-(ethenylamino)butan-2-ylidene]hexa-3,5-dienyl]-N,N-bis(naphthalen-2-ylmethyl)pyrrolidin-3-amine;ethene.
What is the SMILES notation for 1-[(2Z,3E)-4-(1,1-difluoroethyl)-2-[4-(ethenylamino)butan-2-ylidene]hexa-3,5-dienyl]-N,N-bis(naphthalen-2-ylmethyl)pyrrolidin-3-amine;ethene?
The canonical SMILES for 1-[(2Z,3E)-4-(1,1-difluoroethyl)-2-[4-(ethenylamino)butan-2-ylidene]hexa-3,5-dienyl]-N,N-bis(naphthalen-2-ylmethyl)pyrrolidin-3-amine;ethene is C=C.C=CNCC/C(C)=C(/C=C(\C=C)C(C)(F)F)CN1CCC(N(Cc2ccc3ccccc3c2)Cc2ccc3ccccc3c2)C1.
What is the InChIKey of 1-[(2Z,3E)-4-(1,1-difluoroethyl)-2-[4-(ethenylamino)butan-2-ylidene]hexa-3,5-dienyl]-N,N-bis(naphthalen-2-ylmethyl)pyrrolidin-3-amine;ethene?
The InChIKey is QDRBNAUEODPTQV-MQTVPUKESA-N. The full InChI is InChI=1S/C40H45F2N3.C2H4/c1-5-38(40(4,41)42)25-37(30(3)19-21-43-6-2)28-44-22-20-39(29-44)45(26-31-15-17-33-11-7-9-13-35(33)23-31)27-32-16-18-34-12-8-10-14-36(34)24-32;1-2/h5-18,23-25,39,43H,1-2,19-22,26-29H2,3-4H3;1-2H2/b37-30-,38-25+;.
What are the key properties of 1-[(2Z,3E)-4-(1,1-difluoroethyl)-2-[4-(ethenylamino)butan-2-ylidene]hexa-3,5-dienyl]-N,N-bis(naphthalen-2-ylmethyl)pyrrolidin-3-amine;ethene?
1-[(2Z,3E)-4-(1,1-difluoroethyl)-2-[4-(ethenylamino)butan-2-ylidene]hexa-3,5-dienyl]-N,N-bis(naphthalen-2-ylmethyl)pyrrolidin-3-amine;ethene has a molecular weight of 633.87 g/mol, XLogP of 10.08, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z,3E)-4-(1,1-difluoroethyl)-2-[4-(ethenylamino)butan-2-ylidene]hexa-3,5-dienyl]-N,N-bis(naphthalen-2-ylmethyl)pyrrolidin-3-amine;ethene is sourced from PubChem (CID 143675064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).