N-[4-[N-butan-2-yl-C-(3,5-difluorophenyl)carbonimidoyl]-3-methylphenyl]-1-[1-[N-(2,2-difluoroethyl)-2-methylanilino]ethenyl]piperidin-4-amine

C34H40F4N4 — CID 177142890

IUPACN-[4-[N-butan-2-yl-C-(3,5-difluorophenyl)carbonimidoyl]-3-methylphenyl]-1-[1-[N-(2,2-difluoroethyl)-2-methylanilino]ethenyl]piperidin-4-amine
SMILESC=C(N1CCC(Nc2ccc(/C(=N/C(C)CC)c3cc(F)cc(F)c3)c(C)c2)CC1)N(CC(F)F)c1ccccc1C
InChIInChI=1S/C34H40F4N4/c1-6-24(4)39-34(26-18-27(35)20-28(36)19-26)31-12-11-30(17-23(31)3)40-29-13-15-41(16-14-29)25(5)42(21-33(37)38)32-10-8-7-9-22(32)2/h7-12,17-20,24,29,33,40H,5-6,13-16,21H2,1-4H3/b39-34+
InChIKeyBZDISLJYBFKRRI-JQJRJOTLSA-N
MW580.71 g/mol
LogP8.34
Rot. Bonds11

About N-[4-[N-butan-2-yl-C-(3,5-difluorophenyl)carbonimidoyl]-3-methylphenyl]-1-[1-[N-(2,2-difluoroethyl)-2-methylanilino]ethenyl]piperidin-4-amine

N-[4-[N-butan-2-yl-C-(3,5-difluorophenyl)carbonimidoyl]-3-methylphenyl]-1-[1-[N-(2,2-difluoroethyl)-2-methylanilino]ethenyl]piperidin-4-amine (PubChem CID 177142890) has the molecular formula C34H40F4N4 and a molecular weight of 580.71 g/mol. Its IUPAC name is N-[4-[N-butan-2-yl-C-(3,5-difluorophenyl)carbonimidoyl]-3-methylphenyl]-1-[1-[N-(2,2-difluoroethyl)-2-methylanilino]ethenyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[4-[N-butan-2-yl-C-(3,5-difluorophenyl)carbonimidoyl]-3-methylphenyl]-1-[1-[N-(2,2-difluoroethyl)-2-methylanilino]ethenyl]piperidin-4-amine
PubChem CID177142890
Molecular FormulaC34H40F4N4
Molecular Weight580.71 g/mol
Exact Mass580.32
IUPAC NameN-[4-[N-butan-2-yl-C-(3,5-difluorophenyl)carbonimidoyl]-3-methylphenyl]-1-[1-[N-(2,2-difluoroethyl)-2-methylanilino]ethenyl]piperidin-4-amine
SMILESC=C(N1CCC(Nc2ccc(/C(=N/C(C)CC)c3cc(F)cc(F)c3)c(C)c2)CC1)N(CC(F)F)c1ccccc1C
InChIInChI=1S/C34H40F4N4/c1-6-24(4)39-34(26-18-27(35)20-28(36)19-26)31-12-11-30(17-23(31)3)40-29-13-15-41(16-14-29)25(5)42(21-33(37)38)32-10-8-7-9-22(32)2/h7-12,17-20,24,29,33,40H,5-6,13-16,21H2,1-4H3/b39-34+
InChIKeyBZDISLJYBFKRRI-JQJRJOTLSA-N
XLogP8.34
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[N-butan-2-yl-C-(3,5-difluorophenyl)carbonimidoyl]-3-methylphenyl]-1-[1-[N-(2,2-difluoroethyl)-2-methylanilino]ethenyl]piperidin-4-amine?
The IUPAC name of N-[4-[N-butan-2-yl-C-(3,5-difluorophenyl)carbonimidoyl]-3-methylphenyl]-1-[1-[N-(2,2-difluoroethyl)-2-methylanilino]ethenyl]piperidin-4-amine (CID 177142890) is N-[4-[N-butan-2-yl-C-(3,5-difluorophenyl)carbonimidoyl]-3-methylphenyl]-1-[1-[N-(2,2-difluoroethyl)-2-methylanilino]ethenyl]piperidin-4-amine.
What is the SMILES notation for N-[4-[N-butan-2-yl-C-(3,5-difluorophenyl)carbonimidoyl]-3-methylphenyl]-1-[1-[N-(2,2-difluoroethyl)-2-methylanilino]ethenyl]piperidin-4-amine?
The canonical SMILES for N-[4-[N-butan-2-yl-C-(3,5-difluorophenyl)carbonimidoyl]-3-methylphenyl]-1-[1-[N-(2,2-difluoroethyl)-2-methylanilino]ethenyl]piperidin-4-amine is C=C(N1CCC(Nc2ccc(/C(=N/C(C)CC)c3cc(F)cc(F)c3)c(C)c2)CC1)N(CC(F)F)c1ccccc1C.
What is the InChIKey of N-[4-[N-butan-2-yl-C-(3,5-difluorophenyl)carbonimidoyl]-3-methylphenyl]-1-[1-[N-(2,2-difluoroethyl)-2-methylanilino]ethenyl]piperidin-4-amine?
The InChIKey is BZDISLJYBFKRRI-JQJRJOTLSA-N. The full InChI is InChI=1S/C34H40F4N4/c1-6-24(4)39-34(26-18-27(35)20-28(36)19-26)31-12-11-30(17-23(31)3)40-29-13-15-41(16-14-29)25(5)42(21-33(37)38)32-10-8-7-9-22(32)2/h7-12,17-20,24,29,33,40H,5-6,13-16,21H2,1-4H3/b39-34+.
What are the key properties of N-[4-[N-butan-2-yl-C-(3,5-difluorophenyl)carbonimidoyl]-3-methylphenyl]-1-[1-[N-(2,2-difluoroethyl)-2-methylanilino]ethenyl]piperidin-4-amine?
N-[4-[N-butan-2-yl-C-(3,5-difluorophenyl)carbonimidoyl]-3-methylphenyl]-1-[1-[N-(2,2-difluoroethyl)-2-methylanilino]ethenyl]piperidin-4-amine has a molecular weight of 580.71 g/mol, XLogP of 8.34, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N-butan-2-yl-C-(3,5-difluorophenyl)carbonimidoyl]-3-methylphenyl]-1-[1-[N-(2,2-difluoroethyl)-2-methylanilino]ethenyl]piperidin-4-amine is sourced from PubChem (CID 177142890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).