2-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile

C43H56F2N2O2 — CID 19747674

IUPAC2-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile
SMILESCCCCCCCCCCCCC(C#N)(CCCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C43H56F2N2O2/c1-4-5-6-7-8-9-10-11-12-13-27-43(33-46,37-19-24-40(48-2)41(32-37)49-3)28-14-29-47-30-25-36(26-31-47)42(34-15-20-38(44)21-16-34)35-17-22-39(45)23-18-35/h15-24,32H,4-14,25-31H2,1-3H3
InChIKeyPARDCCNUICSDKU-UHFFFAOYSA-N
MW670.93 g/mol
LogP11.43
Rot. Bonds20

About 2-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile

2-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile (PubChem CID 19747674) has the molecular formula C43H56F2N2O2 and a molecular weight of 670.93 g/mol. Its IUPAC name is 2-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile.

Molecular Properties

Compound Name2-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile
PubChem CID19747674
Molecular FormulaC43H56F2N2O2
Molecular Weight670.93 g/mol
Exact Mass670.43
IUPAC Name2-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile
SMILESCCCCCCCCCCCCC(C#N)(CCCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C43H56F2N2O2/c1-4-5-6-7-8-9-10-11-12-13-27-43(33-46,37-19-24-40(48-2)41(32-37)49-3)28-14-29-47-30-25-36(26-31-47)42(34-15-20-38(44)21-16-34)35-17-22-39(45)23-18-35/h15-24,32H,4-14,25-31H2,1-3H3
InChIKeyPARDCCNUICSDKU-UHFFFAOYSA-N
XLogP11.43
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.93
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]decanenitrile
CID 19747842
2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]hexadecanenitrile
CID 19747720
2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]tetradecanenitrile
CID 19747850
2-[3-(4-benzoylpiperidin-1-yl)propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile
CID 19747805
2-(3,4-dimethoxyphenyl)-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]heptanenitrile
CID 22990996
2-(3,4-dihydroxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]tetradecanenitrile
CID 19747682
2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-phenyltetradecanenitrile
CID 19747725
2-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl]-2-(3,4,5-trimethoxyphenyl)heptanenitrile
CID 139619582
4-[(4-fluorophenyl)-phenylmethylidene]-1-propylpiperidine
CID 123768930
2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(1-methylpyrrol-2-yl)tetradecanenitrile
CID 19747704
2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-naphthalen-1-yltetradecanenitrile
CID 19747743
ethyl 2-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methylidene]piperidin-1-yl]propoxy]-3-methoxyphenyl]acetate
CID 54481269

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile?
The IUPAC name of 2-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile (CID 19747674) is 2-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile.
What is the SMILES notation for 2-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile?
The canonical SMILES for 2-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile is CCCCCCCCCCCCC(C#N)(CCCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile?
The InChIKey is PARDCCNUICSDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56F2N2O2/c1-4-5-6-7-8-9-10-11-12-13-27-43(33-46,37-19-24-40(48-2)41(32-37)49-3)28-14-29-47-30-25-36(26-31-47)42(34-15-20-38(44)21-16-34)35-17-22-39(45)23-18-35/h15-24,32H,4-14,25-31H2,1-3H3.
What are the key properties of 2-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile?
2-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile has a molecular weight of 670.93 g/mol, XLogP of 11.43, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile is sourced from PubChem (CID 19747674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).