1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone

C26H30F3N5O2 — CID 155533585

IUPAC1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(c2ccc3nc(C)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3c2)CC1
InChIInChI=1S/C26H30F3N5O2/c1-15(19-10-20(26(27,28)29)13-21(30)11-19)31-25-22-12-18(4-5-23(22)32-16(2)33-25)17-6-8-34(9-7-17)24(35)14-36-3/h4-5,10-13,15,17H,6-9,14,30H2,1-3H3,(H,31,32,33)/t15-/m1/s1
InChIKeyMWUTYMMNGPKPLT-OAHLLOKOSA-N
MW501.55 g/mol
LogP5.06
Rot. Bonds6

About 1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone

1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 155533585) has the molecular formula C26H30F3N5O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone
PubChem CID155533585
Molecular FormulaC26H30F3N5O2
Molecular Weight501.55 g/mol
Exact Mass501.24
IUPAC Name1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(c2ccc3nc(C)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3c2)CC1
InChIInChI=1S/C26H30F3N5O2/c1-15(19-10-20(26(27,28)29)13-21(30)11-19)31-25-22-12-18(4-5-23(22)32-16(2)33-25)17-6-8-34(9-7-17)24(35)14-36-3/h4-5,10-13,15,17H,6-9,14,30H2,1-3H3,(H,31,32,33)/t15-/m1/s1
InChIKeyMWUTYMMNGPKPLT-OAHLLOKOSA-N
XLogP5.06
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone (CID 155533585) is 1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(c2ccc3nc(C)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3c2)CC1.
What is the InChIKey of 1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is MWUTYMMNGPKPLT-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H30F3N5O2/c1-15(19-10-20(26(27,28)29)13-21(30)11-19)31-25-22-12-18(4-5-23(22)32-16(2)33-25)17-6-8-34(9-7-17)24(35)14-36-3/h4-5,10-13,15,17H,6-9,14,30H2,1-3H3,(H,31,32,33)/t15-/m1/s1.
What are the key properties of 1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone?
1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 501.55 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 155533585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).