1-[1-[6-(4-cyano-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexyl]-6-(trifluoromethyl)piperidine-3-carboxamide

C33H36F4N6O3 — CID 90751021

IUPAC1-[1-[6-(4-cyano-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexyl]-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCOc1ccc(CNc2nc(-c3ccc(C#N)c(F)c3)cc(C3(N4CC(C(N)=O)CCC4C(F)(F)F)CCCCC3)n2)c(OC)c1
InChIInChI=1S/C33H36F4N6O3/c1-45-24-10-8-22(27(15-24)46-2)18-40-31-41-26(20-6-7-21(17-38)25(34)14-20)16-28(42-31)32(12-4-3-5-13-32)43-19-23(30(39)44)9-11-29(43)33(35,36)37/h6-8,10,14-16,23,29H,3-5,9,11-13,18-19H2,1-2H3,(H2,39,44)(H,40,41,42)
InChIKeyTVNFQLORADKMFF-UHFFFAOYSA-N
MW640.68 g/mol
LogP6.07
Rot. Bonds9

About 1-[1-[6-(4-cyano-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexyl]-6-(trifluoromethyl)piperidine-3-carboxamide

1-[1-[6-(4-cyano-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexyl]-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 90751021) has the molecular formula C33H36F4N6O3 and a molecular weight of 640.68 g/mol. Its IUPAC name is 1-[1-[6-(4-cyano-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexyl]-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[1-[6-(4-cyano-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexyl]-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID90751021
Molecular FormulaC33H36F4N6O3
Molecular Weight640.68 g/mol
Exact Mass640.28
IUPAC Name1-[1-[6-(4-cyano-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexyl]-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCOc1ccc(CNc2nc(-c3ccc(C#N)c(F)c3)cc(C3(N4CC(C(N)=O)CCC4C(F)(F)F)CCCCC3)n2)c(OC)c1
InChIInChI=1S/C33H36F4N6O3/c1-45-24-10-8-22(27(15-24)46-2)18-40-31-41-26(20-6-7-21(17-38)25(34)14-20)16-28(42-31)32(12-4-3-5-13-32)43-19-23(30(39)44)9-11-29(43)33(35,36)37/h6-8,10,14-16,23,29H,3-5,9,11-13,18-19H2,1-2H3,(H2,39,44)(H,40,41,42)
InChIKeyTVNFQLORADKMFF-UHFFFAOYSA-N
XLogP6.07
TPSA126.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.68
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-(4-cyano-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexyl]-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of 1-[1-[6-(4-cyano-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexyl]-6-(trifluoromethyl)piperidine-3-carboxamide (CID 90751021) is 1-[1-[6-(4-cyano-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexyl]-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[1-[6-(4-cyano-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexyl]-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[1-[6-(4-cyano-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexyl]-6-(trifluoromethyl)piperidine-3-carboxamide is COc1ccc(CNc2nc(-c3ccc(C#N)c(F)c3)cc(C3(N4CC(C(N)=O)CCC4C(F)(F)F)CCCCC3)n2)c(OC)c1.
What is the InChIKey of 1-[1-[6-(4-cyano-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexyl]-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is TVNFQLORADKMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F4N6O3/c1-45-24-10-8-22(27(15-24)46-2)18-40-31-41-26(20-6-7-21(17-38)25(34)14-20)16-28(42-31)32(12-4-3-5-13-32)43-19-23(30(39)44)9-11-29(43)33(35,36)37/h6-8,10,14-16,23,29H,3-5,9,11-13,18-19H2,1-2H3,(H2,39,44)(H,40,41,42).
What are the key properties of 1-[1-[6-(4-cyano-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexyl]-6-(trifluoromethyl)piperidine-3-carboxamide?
1-[1-[6-(4-cyano-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexyl]-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 640.68 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-(4-cyano-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexyl]-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 90751021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).