N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide

C35H34F3N7O3 — CID 146555717

IUPACN-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
SMILESCC(=O)NCC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5ccncc5)nc5ccn(C)c45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C35H34F3N7O3/c1-21-4-5-25(18-30(21)48-34-31-28(12-15-44(31)3)42-32(43-34)24-8-13-39-14-9-24)33(47)41-26-6-7-29(27(19-26)35(36,37)38)45-16-10-23(11-17-45)20-40-22(2)46/h4-9,12-15,18-19,23H,10-11,16-17,20H2,1-3H3,(H,40,46)(H,41,47)
InChIKeyJVRSYBBXLLOQEE-UHFFFAOYSA-N
MW657.70 g/mol
LogP6.75
Rot. Bonds8

About N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide

N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 146555717) has the molecular formula C35H34F3N7O3 and a molecular weight of 657.70 g/mol. Its IUPAC name is N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide.

Molecular Properties

Compound NameN-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
PubChem CID146555717
Molecular FormulaC35H34F3N7O3
Molecular Weight657.70 g/mol
Exact Mass657.27
IUPAC NameN-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
SMILESCC(=O)NCC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5ccncc5)nc5ccn(C)c45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C35H34F3N7O3/c1-21-4-5-25(18-30(21)48-34-31-28(12-15-44(31)3)42-32(43-34)24-8-13-39-14-9-24)33(47)41-26-6-7-29(27(19-26)35(36,37)38)45-16-10-23(11-17-45)20-40-22(2)46/h4-9,12-15,18-19,23H,10-11,16-17,20H2,1-3H3,(H,40,46)(H,41,47)
InChIKeyJVRSYBBXLLOQEE-UHFFFAOYSA-N
XLogP6.75
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.70
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide?
The IUPAC name of N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide (CID 146555717) is N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide.
What is the SMILES notation for N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide?
The canonical SMILES for N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide is CC(=O)NCC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5ccncc5)nc5ccn(C)c45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide?
The InChIKey is JVRSYBBXLLOQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N7O3/c1-21-4-5-25(18-30(21)48-34-31-28(12-15-44(31)3)42-32(43-34)24-8-13-39-14-9-24)33(47)41-26-6-7-29(27(19-26)35(36,37)38)45-16-10-23(11-17-45)20-40-22(2)46/h4-9,12-15,18-19,23H,10-11,16-17,20H2,1-3H3,(H,40,46)(H,41,47).
What are the key properties of N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide?
N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide has a molecular weight of 657.70 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide is sourced from PubChem (CID 146555717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).