1-[(3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylphenyl)-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C31H36F3N5O — CID 71238988

IUPAC1-[(3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylphenyl)-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(-c3ccccc3C(F)(F)F)nc3c2CN(c2cc(C(C)C)ccc2C)CC3)[C@H](C)C1
InChIInChI=1S/C31H36F3N5O/c1-19(2)23-11-10-20(3)28(16-23)38-13-12-27-25(18-38)30(39-15-14-37(22(5)40)17-21(39)4)36-29(35-27)24-8-6-7-9-26(24)31(32,33)34/h6-11,16,19,21H,12-15,17-18H2,1-5H3/t21-/m1/s1
InChIKeyJMJUOBUWGFORES-OAQYLSRUSA-N
MW551.66 g/mol
LogP6.21
Rot. Bonds4

About 1-[(3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylphenyl)-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[(3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylphenyl)-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 71238988) has the molecular formula C31H36F3N5O and a molecular weight of 551.66 g/mol. Its IUPAC name is 1-[(3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylphenyl)-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylphenyl)-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID71238988
Molecular FormulaC31H36F3N5O
Molecular Weight551.66 g/mol
Exact Mass551.29
IUPAC Name1-[(3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylphenyl)-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(-c3ccccc3C(F)(F)F)nc3c2CN(c2cc(C(C)C)ccc2C)CC3)[C@H](C)C1
InChIInChI=1S/C31H36F3N5O/c1-19(2)23-11-10-20(3)28(16-23)38-13-12-27-25(18-38)30(39-15-14-37(22(5)40)17-21(39)4)36-29(35-27)24-8-6-7-9-26(24)31(32,33)34/h6-11,16,19,21H,12-15,17-18H2,1-5H3/t21-/m1/s1
InChIKeyJMJUOBUWGFORES-OAQYLSRUSA-N
XLogP6.21
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.66
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylphenyl)-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylphenyl)-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylphenyl)-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 71238988) is 1-[(3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylphenyl)-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylphenyl)-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylphenyl)-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(-c3ccccc3C(F)(F)F)nc3c2CN(c2cc(C(C)C)ccc2C)CC3)[C@H](C)C1.
What is the InChIKey of 1-[(3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylphenyl)-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is JMJUOBUWGFORES-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H36F3N5O/c1-19(2)23-11-10-20(3)28(16-23)38-13-12-27-25(18-38)30(39-15-14-37(22(5)40)17-21(39)4)36-29(35-27)24-8-6-7-9-26(24)31(32,33)34/h6-11,16,19,21H,12-15,17-18H2,1-5H3/t21-/m1/s1.
What are the key properties of 1-[(3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylphenyl)-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[(3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylphenyl)-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 551.66 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylphenyl)-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 71238988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).