4-[3-[4-[[[1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-hydroxymethyl]cyclopropyl]amino]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid

C36H36F6N4O5 — CID 123370848

About 4-[3-[4-[[[1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-hydroxymethyl]cyclopropyl]amino]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid

4-[3-[4-[[[1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-hydroxymethyl]cyclopropyl]amino]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 123370848) has the molecular formula C36H36F6N4O5 and a molecular weight of 718.70 g/mol. Its IUPAC name is 4-[3-[4-[[[1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-hydroxymethyl]cyclopropyl]amino]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[[[1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-hydroxymethyl]cyclopropyl]amino]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
• PubChem CID: 123370848
• Molecular Formula: C36H36F6N4O5
• Molecular Weight: 718.70 g/mol
• Exact Mass: 718.26
• IUPAC Name: 4-[3-[4-[[[1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-hydroxymethyl]cyclopropyl]amino]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
• SMILES: COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CCOCC2)nc1CNC1(C(O)C2C=C(C(F)(F)F)C=C(C(F)(F)F)C2)CC1
• InChI: InChI=1S/C36H36F6N4O5/c1-20-13-22(32(48)49)3-5-26(20)21-4-6-30(50-2)27(16-21)28-18-43-33(46-9-11-51-12-10-46)45-29(28)19-44-34(7-8-34)31(47)23-14-24(35(37,38)39)17-25(15-23)36(40,41)42/h3-6,13-14,16-18,23,31,44,47H,7-12,15,19H2,1-2H3,(H,48,49)
• InChIKey: LQRFYRBFZPKQTR-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 117.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.70
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[[1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-hydroxymethyl]cyclopropyl]amino]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?

The IUPAC name of 4-[3-[4-[[[1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-hydroxymethyl]cyclopropyl]amino]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 123370848) is 4-[3-[4-[[[1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-hydroxymethyl]cyclopropyl]amino]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid.

What is the SMILES notation for 4-[3-[4-[[[1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-hydroxymethyl]cyclopropyl]amino]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?

The canonical SMILES for 4-[3-[4-[[[1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-hydroxymethyl]cyclopropyl]amino]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CCOCC2)nc1CNC1(C(O)C2C=C(C(F)(F)F)C=C(C(F)(F)F)C2)CC1.

What is the InChIKey of 4-[3-[4-[[[1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-hydroxymethyl]cyclopropyl]amino]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?

The InChIKey is LQRFYRBFZPKQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F6N4O5/c1-20-13-22(32(48)49)3-5-26(20)21-4-6-30(50-2)27(16-21)28-18-43-33(46-9-11-51-12-10-46)45-29(28)19-44-34(7-8-34)31(47)23-14-24(35(37,38)39)17-25(15-23)36(40,41)42/h3-6,13-14,16-18,23,31,44,47H,7-12,15,19H2,1-2H3,(H,48,49).

What are the key properties of 4-[3-[4-[[[1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-hydroxymethyl]cyclopropyl]amino]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?

4-[3-[4-[[[1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-hydroxymethyl]cyclopropyl]amino]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 718.70 g/mol, XLogP of 6.64, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[[1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-hydroxymethyl]cyclopropyl]amino]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 123370848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).