1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone

C26H29F3N4O3 — CID 155523870

IUPAC1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(O)(c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)CC1
InChIInChI=1S/C26H29F3N4O3/c1-16(18-5-4-6-20(13-18)26(27,28)29)30-24-21-14-19(7-8-22(21)31-17(2)32-24)25(35)9-11-33(12-10-25)23(34)15-36-3/h4-8,13-14,16,35H,9-12,15H2,1-3H3,(H,30,31,32)/t16-/m1/s1
InChIKeyCWIAEEOXKCASQL-MRXNPFEDSA-N
MW502.54 g/mol
LogP4.59
Rot. Bonds6

About 1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone

1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 155523870) has the molecular formula C26H29F3N4O3 and a molecular weight of 502.54 g/mol. Its IUPAC name is 1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone
PubChem CID155523870
Molecular FormulaC26H29F3N4O3
Molecular Weight502.54 g/mol
Exact Mass502.22
IUPAC Name1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(O)(c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)CC1
InChIInChI=1S/C26H29F3N4O3/c1-16(18-5-4-6-20(13-18)26(27,28)29)30-24-21-14-19(7-8-22(21)31-17(2)32-24)25(35)9-11-33(12-10-25)23(34)15-36-3/h4-8,13-14,16,35H,9-12,15H2,1-3H3,(H,30,31,32)/t16-/m1/s1
InChIKeyCWIAEEOXKCASQL-MRXNPFEDSA-N
XLogP4.59
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 68003962
1-[4-(Hydroxymethyl)phenyl]-3-(4-morpholin-4-ylquinazolin-2-yl)urea
CID 162661122
N-[1-[4-hydroxy-4-(6-methylpyridin-3-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 68004057
US10172859, Example 375
CID 86292653
US10172859, Example 360
CID 118954770
US10172859, Example 380
CID 118954779
US10172859, Example 365
CID 118954788
US10172859, Example 340
CID 118954842
US10172859, Example 398
CID 118966403
US12053473, Example I-43
CID 135176674
1-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1,4-diol
CID 135176779
US12053473, Example I-67
CID 135177143

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone (CID 155523870) is 1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(O)(c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)CC1.
What is the InChIKey of 1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is CWIAEEOXKCASQL-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H29F3N4O3/c1-16(18-5-4-6-20(13-18)26(27,28)29)30-24-21-14-19(7-8-22(21)31-17(2)32-24)25(35)9-11-33(12-10-25)23(34)15-36-3/h4-8,13-14,16,35H,9-12,15H2,1-3H3,(H,30,31,32)/t16-/m1/s1.
What are the key properties of 1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone?
1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 502.54 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 155523870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).