(2,4,6-trimethylphenyl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate

C38H41F7N6O3 — CID 87888184

IUPAC(2,4,6-trimethylphenyl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate
SMILESCc1cc(C)c(OC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccnc(Nc3ccc(OCCN4CCN(C(C)C)CC4)c(F)c3)n2)c(C)c1
InChIInChI=1S/C38H41F7N6O3/c1-23(2)50-12-10-49(11-13-50)14-15-53-32-7-6-30(21-31(32)39)47-35-46-9-8-33(48-35)51(36(52)54-34-25(4)16-24(3)17-26(34)5)22-27-18-28(37(40,41)42)20-29(19-27)38(43,44)45/h6-9,16-21,23H,10-15,22H2,1-5H3,(H,46,47,48)
InChIKeyKAFRMIBPRJXXQK-UHFFFAOYSA-N
MW762.77 g/mol
LogP8.93
Rot. Bonds11

About (2,4,6-trimethylphenyl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate

(2,4,6-trimethylphenyl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 87888184) has the molecular formula C38H41F7N6O3 and a molecular weight of 762.77 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate
PubChem CID87888184
Molecular FormulaC38H41F7N6O3
Molecular Weight762.77 g/mol
Exact Mass762.31
IUPAC Name(2,4,6-trimethylphenyl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate
SMILESCc1cc(C)c(OC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccnc(Nc3ccc(OCCN4CCN(C(C)C)CC4)c(F)c3)n2)c(C)c1
InChIInChI=1S/C38H41F7N6O3/c1-23(2)50-12-10-49(11-13-50)14-15-53-32-7-6-30(21-31(32)39)47-35-46-9-8-33(48-35)51(36(52)54-34-25(4)16-24(3)17-26(34)5)22-27-18-28(37(40,41)42)20-29(19-27)38(43,44)45/h6-9,16-21,23H,10-15,22H2,1-5H3,(H,46,47,48)
InChIKeyKAFRMIBPRJXXQK-UHFFFAOYSA-N
XLogP8.93
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.77
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2,4,6-trimethylphenyl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate?
The IUPAC name of (2,4,6-trimethylphenyl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate (CID 87888184) is (2,4,6-trimethylphenyl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for (2,4,6-trimethylphenyl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate?
The canonical SMILES for (2,4,6-trimethylphenyl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate is Cc1cc(C)c(OC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccnc(Nc3ccc(OCCN4CCN(C(C)C)CC4)c(F)c3)n2)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate?
The InChIKey is KAFRMIBPRJXXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F7N6O3/c1-23(2)50-12-10-49(11-13-50)14-15-53-32-7-6-30(21-31(32)39)47-35-46-9-8-33(48-35)51(36(52)54-34-25(4)16-24(3)17-26(34)5)22-27-18-28(37(40,41)42)20-29(19-27)38(43,44)45/h6-9,16-21,23H,10-15,22H2,1-5H3,(H,46,47,48).
What are the key properties of (2,4,6-trimethylphenyl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate?
(2,4,6-trimethylphenyl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 762.77 g/mol, XLogP of 8.93, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 87888184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).