7-[3-methoxy-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-1,4-benzoxazin-3-one

C21H22F3N3O3 — CID 167300460

IUPAC7-[3-methoxy-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(Nc2ccc3c(c2)OCC(=O)N3)ccc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C21H22F3N3O3/c1-29-19-11-15(25-14-2-4-16-18(10-14)30-12-20(28)26-16)3-5-17(19)27-8-6-13(7-9-27)21(22,23)24/h2-5,10-11,13,25H,6-9,12H2,1H3,(H,26,28)
InChIKeyBNEHTHQTDNHLIT-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.55
Rot. Bonds4

About 7-[3-methoxy-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-1,4-benzoxazin-3-one

7-[3-methoxy-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-1,4-benzoxazin-3-one (PubChem CID 167300460) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 7-[3-methoxy-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[3-methoxy-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-1,4-benzoxazin-3-one
PubChem CID167300460
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name7-[3-methoxy-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(Nc2ccc3c(c2)OCC(=O)N3)ccc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C21H22F3N3O3/c1-29-19-11-15(25-14-2-4-16-18(10-14)30-12-20(28)26-16)3-5-17(19)27-8-6-13(7-9-27)21(22,23)24/h2-5,10-11,13,25H,6-9,12H2,1H3,(H,26,28)
InChIKeyBNEHTHQTDNHLIT-UHFFFAOYSA-N
XLogP4.55
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 7-[3-methoxy-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[4-(4-methylpiperidin-1-yl)anilino]-4H-1,4-benzoxazin-3-one
CID 167300314
7-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 167300326
4-methyl-7-[[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]amino]-1,4-benzoxazin-3-one
CID 167300192
3-(3,4-dimethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917441
3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917462
7-[4-(3-methoxyazetidin-1-yl)-2-methylanilino]-4H-1,4-benzoxazin-3-one
CID 167300352
7-[2-methyl-4-[2-methyl-6-(trifluoromethyl)morpholin-4-yl]anilino]-4H-1,4-benzoxazin-3-one
CID 167299828
7-[(3-methoxy-4-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 99840885
8-[2-methyl-4-[3-(trifluoromethyl)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 167299803
7-[(4-methoxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 24886438
3-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione
CID 20917476
7-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one
CID 126781084

Frequently Asked Questions

What is the IUPAC name of 7-[3-methoxy-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[3-methoxy-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-1,4-benzoxazin-3-one (CID 167300460) is 7-[3-methoxy-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[3-methoxy-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[3-methoxy-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-1,4-benzoxazin-3-one is COc1cc(Nc2ccc3c(c2)OCC(=O)N3)ccc1N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 7-[3-methoxy-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-1,4-benzoxazin-3-one?
The InChIKey is BNEHTHQTDNHLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-29-19-11-15(25-14-2-4-16-18(10-14)30-12-20(28)26-16)3-5-17(19)27-8-6-13(7-9-27)21(22,23)24/h2-5,10-11,13,25H,6-9,12H2,1H3,(H,26,28).
What are the key properties of 7-[3-methoxy-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-1,4-benzoxazin-3-one?
7-[3-methoxy-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-1,4-benzoxazin-3-one has a molecular weight of 421.42 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-methoxy-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167300460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).