trans-(1S,4R)-3-hydroxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxylic acid

C26H28F3N3O4 — CID 135176566

About trans-(1S,4R)-3-hydroxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxylic acid

trans-(1S,4R)-3-hydroxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxylic acid (PubChem CID 135176566) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is trans-(1S,4R)-3-hydroxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,4R)-3-hydroxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 135176566
• Molecular Formula: C26H28F3N3O4
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.20
• IUPAC Name: trans-(1S,4R)-3-hydroxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxylic acid
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1[C@H]1CC[C@H](C(=O)O)CC1O
• InChI: InChI=1S/C26H28F3N3O4/c1-13(15-5-4-6-17(9-15)26(27,28)29)30-24-20-11-19(18-8-7-16(25(34)35)10-22(18)33)23(36-3)12-21(20)31-14(2)32-24/h4-6,9,11-13,16,18,22,33H,7-8,10H2,1-3H3,(H,34,35)(H,30,31,32)/t13-,16+,18-,22?/m1/s1
• InChIKey: DCMITAQWTPEBIU-ZWLXKLCDSA-N
• XLogP: 5.47
• TPSA: 104.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1S,4R)-3-hydroxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1S,4R)-3-hydroxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxylic acid (CID 135176566) is trans-(1S,4R)-3-hydroxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,4R)-3-hydroxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1S,4R)-3-hydroxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxylic acid is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1[C@H]1CC[C@H](C(=O)O)CC1O.

What is the InChIKey of trans-(1S,4R)-3-hydroxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxylic acid?

The InChIKey is DCMITAQWTPEBIU-ZWLXKLCDSA-N. The full InChI is InChI=1S/C26H28F3N3O4/c1-13(15-5-4-6-17(9-15)26(27,28)29)30-24-20-11-19(18-8-7-16(25(34)35)10-22(18)33)23(36-3)12-21(20)31-14(2)32-24/h4-6,9,11-13,16,18,22,33H,7-8,10H2,1-3H3,(H,34,35)(H,30,31,32)/t13-,16+,18-,22?/m1/s1.

What are the key properties of trans-(1S,4R)-3-hydroxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxylic acid?

trans-(1S,4R)-3-hydroxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxylic acid has a molecular weight of 503.52 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,4R)-3-hydroxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135176566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).