2,4,6-trifluoro-N-[4-methyl-3-[[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]carbamoyl]phenyl]benzamide

C31H29F3N6O3 — CID 59652710

IUPAC2,4,6-trifluoro-N-[4-methyl-3-[[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]carbamoyl]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2c(F)cc(F)cc2F)cc1C(=O)Nc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1
InChIInChI=1S/C31H29F3N6O3/c1-19-7-8-22(37-30(42)28-26(33)13-20(32)14-27(28)34)16-25(19)29(41)38-23-17-35-31(36-18-23)39-21-5-4-6-24(15-21)43-12-11-40-9-2-3-10-40/h4-8,13-18H,2-3,9-12H2,1H3,(H,37,42)(H,38,41)(H,35,36,39)
InChIKeyUHUQNLLFKJWCFK-UHFFFAOYSA-N
MW590.61 g/mol
LogP5.93
Rot. Bonds10

About 2,4,6-trifluoro-N-[4-methyl-3-[[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]carbamoyl]phenyl]benzamide

2,4,6-trifluoro-N-[4-methyl-3-[[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]carbamoyl]phenyl]benzamide (PubChem CID 59652710) has the molecular formula C31H29F3N6O3 and a molecular weight of 590.61 g/mol. Its IUPAC name is 2,4,6-trifluoro-N-[4-methyl-3-[[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2,4,6-trifluoro-N-[4-methyl-3-[[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]carbamoyl]phenyl]benzamide
PubChem CID59652710
Molecular FormulaC31H29F3N6O3
Molecular Weight590.61 g/mol
Exact Mass590.23
IUPAC Name2,4,6-trifluoro-N-[4-methyl-3-[[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]carbamoyl]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2c(F)cc(F)cc2F)cc1C(=O)Nc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1
InChIInChI=1S/C31H29F3N6O3/c1-19-7-8-22(37-30(42)28-26(33)13-20(32)14-27(28)34)16-25(19)29(41)38-23-17-35-31(36-18-23)39-21-5-4-6-24(15-21)43-12-11-40-9-2-3-10-40/h4-8,13-18H,2-3,9-12H2,1H3,(H,37,42)(H,38,41)(H,35,36,39)
InChIKeyUHUQNLLFKJWCFK-UHFFFAOYSA-N
XLogP5.93
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.61
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trifluoro-N-[4-methyl-3-[[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]carbamoyl]phenyl]benzamide?
The IUPAC name of 2,4,6-trifluoro-N-[4-methyl-3-[[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]carbamoyl]phenyl]benzamide (CID 59652710) is 2,4,6-trifluoro-N-[4-methyl-3-[[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2,4,6-trifluoro-N-[4-methyl-3-[[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]carbamoyl]phenyl]benzamide?
The canonical SMILES for 2,4,6-trifluoro-N-[4-methyl-3-[[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]carbamoyl]phenyl]benzamide is Cc1ccc(NC(=O)c2c(F)cc(F)cc2F)cc1C(=O)Nc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1.
What is the InChIKey of 2,4,6-trifluoro-N-[4-methyl-3-[[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]carbamoyl]phenyl]benzamide?
The InChIKey is UHUQNLLFKJWCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O3/c1-19-7-8-22(37-30(42)28-26(33)13-20(32)14-27(28)34)16-25(19)29(41)38-23-17-35-31(36-18-23)39-21-5-4-6-24(15-21)43-12-11-40-9-2-3-10-40/h4-8,13-18H,2-3,9-12H2,1H3,(H,37,42)(H,38,41)(H,35,36,39).
What are the key properties of 2,4,6-trifluoro-N-[4-methyl-3-[[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]carbamoyl]phenyl]benzamide?
2,4,6-trifluoro-N-[4-methyl-3-[[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]carbamoyl]phenyl]benzamide has a molecular weight of 590.61 g/mol, XLogP of 5.93, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trifluoro-N-[4-methyl-3-[[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 59652710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).