5-methyl-4-[1-[3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one

C30H34F3N5O2 — CID 22293685

IUPAC5-methyl-4-[1-[3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one
SMILESCc1cccc2c1N(C1CCN(CCCn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCNC4)CC1)C(=O)CO2
InChIInChI=1S/C30H34F3N5O2/c1-20-4-2-5-26-29(20)38(27(39)19-40-26)23-11-16-36(17-12-23)14-3-15-37-25-10-13-34-18-24(25)28(35-37)21-6-8-22(9-7-21)30(31,32)33/h2,4-9,23,34H,3,10-19H2,1H3
InChIKeyBASMTSNLXAWODD-UHFFFAOYSA-N
MW553.63 g/mol
LogP4.80
Rot. Bonds6

About 5-methyl-4-[1-[3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one

5-methyl-4-[1-[3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one (PubChem CID 22293685) has the molecular formula C30H34F3N5O2 and a molecular weight of 553.63 g/mol. Its IUPAC name is 5-methyl-4-[1-[3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-methyl-4-[1-[3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one
PubChem CID22293685
Molecular FormulaC30H34F3N5O2
Molecular Weight553.63 g/mol
Exact Mass553.27
IUPAC Name5-methyl-4-[1-[3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one
SMILESCc1cccc2c1N(C1CCN(CCCn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCNC4)CC1)C(=O)CO2
InChIInChI=1S/C30H34F3N5O2/c1-20-4-2-5-26-29(20)38(27(39)19-40-26)23-11-16-36(17-12-23)14-3-15-37-25-10-13-34-18-24(25)28(35-37)21-6-8-22(9-7-21)30(31,32)33/h2,4-9,23,34H,3,10-19H2,1H3
InChIKeyBASMTSNLXAWODD-UHFFFAOYSA-N
XLogP4.80
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.63
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-methyl-4-[1-[3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[1-[3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
The IUPAC name of 5-methyl-4-[1-[3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one (CID 22293685) is 5-methyl-4-[1-[3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-methyl-4-[1-[3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
The canonical SMILES for 5-methyl-4-[1-[3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one is Cc1cccc2c1N(C1CCN(CCCn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCNC4)CC1)C(=O)CO2.
What is the InChIKey of 5-methyl-4-[1-[3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
The InChIKey is BASMTSNLXAWODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5O2/c1-20-4-2-5-26-29(20)38(27(39)19-40-26)23-11-16-36(17-12-23)14-3-15-37-25-10-13-34-18-24(25)28(35-37)21-6-8-22(9-7-21)30(31,32)33/h2,4-9,23,34H,3,10-19H2,1H3.
What are the key properties of 5-methyl-4-[1-[3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
5-methyl-4-[1-[3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one has a molecular weight of 553.63 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[1-[3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 22293685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).