(2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylpiperidin-1-yl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione

C35H43ClF3N5O5 — CID 58987932

About (2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylpiperidin-1-yl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione

(2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylpiperidin-1-yl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 58987932) has the molecular formula C35H43ClF3N5O5 and a molecular weight of 706.21 g/mol. Its IUPAC name is (2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylpiperidin-1-yl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylpiperidin-1-yl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
• PubChem CID: 58987932
• Molecular Formula: C35H43ClF3N5O5
• Molecular Weight: 706.21 g/mol
• Exact Mass: 705.29
• IUPAC Name: (2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylpiperidin-1-yl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
• SMILES: O=C(C[C@H](Cc1cc(Cl)c(O)c(C(F)(F)F)c1)C(=O)N1CCC(N2CCOCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C35H43ClF3N5O5/c36-29-21-23(20-28(32(29)46)35(37,38)39)19-25(33(47)43-12-6-26(7-13-43)41-15-17-49-18-16-41)22-31(45)42-10-8-27(9-11-42)44-14-5-24-3-1-2-4-30(24)40-34(44)48/h1-4,20-21,25-27,46H,5-19,22H2,(H,40,48)/t25-/m0/s1
• InChIKey: OPZHNZJVZYYMBB-VWLOTQADSA-N
• XLogP: 5.02
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.21
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylpiperidin-1-yl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione?

The IUPAC name of (2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylpiperidin-1-yl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione (CID 58987932) is (2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylpiperidin-1-yl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione.

What is the SMILES notation for (2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylpiperidin-1-yl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione?

The canonical SMILES for (2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylpiperidin-1-yl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione is O=C(C[C@H](Cc1cc(Cl)c(O)c(C(F)(F)F)c1)C(=O)N1CCC(N2CCOCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1.

What is the InChIKey of (2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylpiperidin-1-yl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione?

The InChIKey is OPZHNZJVZYYMBB-VWLOTQADSA-N. The full InChI is InChI=1S/C35H43ClF3N5O5/c36-29-21-23(20-28(32(29)46)35(37,38)39)19-25(33(47)43-12-6-26(7-13-43)41-15-17-49-18-16-41)22-31(45)42-10-8-27(9-11-42)44-14-5-24-3-1-2-4-30(24)40-34(44)48/h1-4,20-21,25-27,46H,5-19,22H2,(H,40,48)/t25-/m0/s1.

What are the key properties of (2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylpiperidin-1-yl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione?

(2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylpiperidin-1-yl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 706.21 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylpiperidin-1-yl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 58987932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).