1-[4-[[4-[3-chloro-4-[3-[6-methoxy-5-[[[1-(2-methoxyacetyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-2-methoxyethanone

C43H50ClF3N6O6 — CID 170696407

IUPAC1-[4-[[4-[3-chloro-4-[3-[6-methoxy-5-[[[1-(2-methoxyacetyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(NCc2ccc(-c3nccc(-c4cccc(-c5ccc(CNC6CCN(C(=O)COC)CC6)c(OC)n5)c4C(F)(F)F)c3Cl)cc2OC)CC1
InChIInChI=1S/C43H50ClF3N6O6/c1-56-25-37(54)52-18-13-30(14-19-52)49-23-28-9-8-27(22-36(28)58-3)41-40(44)33(12-17-48-41)32-6-5-7-34(39(32)43(45,46)47)35-11-10-29(42(51-35)59-4)24-50-31-15-20-53(21-16-31)38(55)26-57-2/h5-12,17,22,30-31,49-50H,13-16,18-21,23-26H2,1-4H3
InChIKeyVVBKWYWMXKGMPR-UHFFFAOYSA-N
MW839.36 g/mol
LogP6.62
Rot. Bonds15

About 1-[4-[[4-[3-chloro-4-[3-[6-methoxy-5-[[[1-(2-methoxyacetyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-2-methoxyethanone

1-[4-[[4-[3-chloro-4-[3-[6-methoxy-5-[[[1-(2-methoxyacetyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-2-methoxyethanone (PubChem CID 170696407) has the molecular formula C43H50ClF3N6O6 and a molecular weight of 839.36 g/mol. Its IUPAC name is 1-[4-[[4-[3-chloro-4-[3-[6-methoxy-5-[[[1-(2-methoxyacetyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[[4-[3-chloro-4-[3-[6-methoxy-5-[[[1-(2-methoxyacetyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-2-methoxyethanone
PubChem CID170696407
Molecular FormulaC43H50ClF3N6O6
Molecular Weight839.36 g/mol
Exact Mass838.34
IUPAC Name1-[4-[[4-[3-chloro-4-[3-[6-methoxy-5-[[[1-(2-methoxyacetyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(NCc2ccc(-c3nccc(-c4cccc(-c5ccc(CNC6CCN(C(=O)COC)CC6)c(OC)n5)c4C(F)(F)F)c3Cl)cc2OC)CC1
InChIInChI=1S/C43H50ClF3N6O6/c1-56-25-37(54)52-18-13-30(14-19-52)49-23-28-9-8-27(22-36(28)58-3)41-40(44)33(12-17-48-41)32-6-5-7-34(39(32)43(45,46)47)35-11-10-29(42(51-35)59-4)24-50-31-15-20-53(21-16-31)38(55)26-57-2/h5-12,17,22,30-31,49-50H,13-16,18-21,23-26H2,1-4H3
InChIKeyVVBKWYWMXKGMPR-UHFFFAOYSA-N
XLogP6.62
TPSA127.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.36
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[[4-[3-chloro-4-[3-[6-methoxy-5-[[[1-(2-methoxyacetyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-2-methoxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[3-chloro-4-[3-[6-methoxy-5-[[[1-(2-methoxyacetyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[[4-[3-chloro-4-[3-[6-methoxy-5-[[[1-(2-methoxyacetyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-2-methoxyethanone (CID 170696407) is 1-[4-[[4-[3-chloro-4-[3-[6-methoxy-5-[[[1-(2-methoxyacetyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[[4-[3-chloro-4-[3-[6-methoxy-5-[[[1-(2-methoxyacetyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[[4-[3-chloro-4-[3-[6-methoxy-5-[[[1-(2-methoxyacetyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(NCc2ccc(-c3nccc(-c4cccc(-c5ccc(CNC6CCN(C(=O)COC)CC6)c(OC)n5)c4C(F)(F)F)c3Cl)cc2OC)CC1.
What is the InChIKey of 1-[4-[[4-[3-chloro-4-[3-[6-methoxy-5-[[[1-(2-methoxyacetyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is VVBKWYWMXKGMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50ClF3N6O6/c1-56-25-37(54)52-18-13-30(14-19-52)49-23-28-9-8-27(22-36(28)58-3)41-40(44)33(12-17-48-41)32-6-5-7-34(39(32)43(45,46)47)35-11-10-29(42(51-35)59-4)24-50-31-15-20-53(21-16-31)38(55)26-57-2/h5-12,17,22,30-31,49-50H,13-16,18-21,23-26H2,1-4H3.
What are the key properties of 1-[4-[[4-[3-chloro-4-[3-[6-methoxy-5-[[[1-(2-methoxyacetyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-2-methoxyethanone?
1-[4-[[4-[3-chloro-4-[3-[6-methoxy-5-[[[1-(2-methoxyacetyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 839.36 g/mol, XLogP of 6.62, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[3-chloro-4-[3-[6-methoxy-5-[[[1-(2-methoxyacetyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 170696407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).