4-[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylic acid

C37H45F3N6O4 — CID 167464625

About 4-[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylic acid

4-[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylic acid (PubChem CID 167464625) has the molecular formula C37H45F3N6O4 and a molecular weight of 694.80 g/mol. Its IUPAC name is 4-[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylic acid
• PubChem CID: 167464625
• Molecular Formula: C37H45F3N6O4
• Molecular Weight: 694.80 g/mol
• Exact Mass: 694.35
• IUPAC Name: 4-[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylic acid
• SMILES: CC(C)CN[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(=O)c2ccc(C3CCC(C(=O)O)CC3)cc2)C1
• InChI: InChI=1S/C37H45F3N6O4/c1-21(2)19-41-27-12-14-32(31(18-27)45-34(47)24-7-3-22(4-8-24)23-5-9-25(10-6-23)36(49)50)46-16-15-30(35(46)48)44-33-28-17-26(37(38,39)40)11-13-29(28)42-20-43-33/h3-4,7-8,11,13,17,20-21,23,25,27,30-32,41H,5-6,9-10,12,14-16,18-19H2,1-2H3,(H,45,47)(H,49,50)(H,42,43,44)/t23?,25?,27-,30+,31-,32+/m1/s1
• InChIKey: ACNNHTVZEAALFI-IBHDADQQSA-N
• XLogP: 5.99
• TPSA: 136.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.80
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylic acid (CID 167464625) is 4-[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylic acid is CC(C)CN[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(=O)c2ccc(C3CCC(C(=O)O)CC3)cc2)C1.

What is the InChIKey of 4-[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylic acid?

The InChIKey is ACNNHTVZEAALFI-IBHDADQQSA-N. The full InChI is InChI=1S/C37H45F3N6O4/c1-21(2)19-41-27-12-14-32(31(18-27)45-34(47)24-7-3-22(4-8-24)23-5-9-25(10-6-23)36(49)50)46-16-15-30(35(46)48)44-33-28-17-26(37(38,39)40)11-13-29(28)42-20-43-33/h3-4,7-8,11,13,17,20-21,23,25,27,30-32,41H,5-6,9-10,12,14-16,18-19H2,1-2H3,(H,45,47)(H,49,50)(H,42,43,44)/t23?,25?,27-,30+,31-,32+/m1/s1.

What are the key properties of 4-[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylic acid?

4-[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 694.80 g/mol, XLogP of 5.99, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167464625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).