2-[4-[1-[(2R)-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid

C38H47F4N5O6 — CID 70850368

About 2-[4-[1-[(2R)-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid

2-[4-[1-[(2R)-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid (PubChem CID 70850368) has the molecular formula C38H47F4N5O6 and a molecular weight of 745.82 g/mol. Its IUPAC name is 2-[4-[1-[(2R)-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[1-[(2R)-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid
• PubChem CID: 70850368
• Molecular Formula: C38H47F4N5O6
• Molecular Weight: 745.82 g/mol
• Exact Mass: 745.35
• IUPAC Name: 2-[4-[1-[(2R)-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid
• SMILES: O=C(O)CN1CCC(C2CCN(C(=O)[C@@H](Cc3cc(CF)cc(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C38H47F4N5O6/c39-23-26-19-25(20-30(21-26)38(40,41)42)22-33(35(50)45-14-7-28(8-15-45)27-5-12-44(13-6-27)24-34(48)49)53-37(52)46-16-10-31(11-17-46)47-18-9-29-3-1-2-4-32(29)43-36(47)51/h1-4,19-21,27-28,31,33H,5-18,22-24H2,(H,43,51)(H,48,49)/t33-/m1/s1
• InChIKey: UTHMCCVJBWNPOS-MGBGTMOVSA-N
• XLogP: 5.81
• TPSA: 122.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.82
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(2R)-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[1-[(2R)-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid (CID 70850368) is 2-[4-[1-[(2R)-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[1-[(2R)-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[1-[(2R)-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(C2CCN(C(=O)[C@@H](Cc3cc(CF)cc(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of 2-[4-[1-[(2R)-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid?

The InChIKey is UTHMCCVJBWNPOS-MGBGTMOVSA-N. The full InChI is InChI=1S/C38H47F4N5O6/c39-23-26-19-25(20-30(21-26)38(40,41)42)22-33(35(50)45-14-7-28(8-15-45)27-5-12-44(13-6-27)24-34(48)49)53-37(52)46-16-10-31(11-17-46)47-18-9-29-3-1-2-4-32(29)43-36(47)51/h1-4,19-21,27-28,31,33H,5-18,22-24H2,(H,43,51)(H,48,49)/t33-/m1/s1.

What are the key properties of 2-[4-[1-[(2R)-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid?

2-[4-[1-[(2R)-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid has a molecular weight of 745.82 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[(2R)-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 70850368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).