CID 89153338

C36H47BF3N7O3 — CID 89153338

IUPAC—
SMILES[B]c1cc(C[C@@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc(C(F)(F)F)c1N
InChIInChI=1S/C36H47BF3N7O3/c1-43-11-7-27(8-12-43)44-16-18-46(19-17-44)34(49)26(20-24-21-29(36(38,39)40)33(41)30(37)22-24)23-32(48)45-13-9-28(10-14-45)47-15-6-25-4-2-3-5-31(25)42-35(47)50/h2-5,21-22,26-28H,6-20,23,41H2,1H3,(H,42,50)/t26-/m0/s1
InChIKeyQRGFZBREJZGPHL-SANMLTNESA-N
MW693.62 g/mol
LogP2.95
Rot. Bonds7

About CID 89153338

CID 89153338 (PubChem CID 89153338) has the molecular formula C36H47BF3N7O3 and a molecular weight of 693.62 g/mol.

Molecular Properties

Compound NameCID 89153338
PubChem CID89153338
Molecular FormulaC36H47BF3N7O3
Molecular Weight693.62 g/mol
Exact Mass693.38
IUPAC Name—
SMILES[B]c1cc(C[C@@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc(C(F)(F)F)c1N
InChIInChI=1S/C36H47BF3N7O3/c1-43-11-7-27(8-12-43)44-16-18-46(19-17-44)34(49)26(20-24-21-29(36(38,39)40)33(41)30(37)22-24)23-32(48)45-13-9-28(10-14-45)47-15-6-25-4-2-3-5-31(25)42-35(47)50/h2-5,21-22,26-28H,6-20,23,41H2,1H3,(H,42,50)/t26-/m0/s1
InChIKeyQRGFZBREJZGPHL-SANMLTNESA-N
XLogP2.95
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.62
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;(2S,3S)-2,3-dihydroxybutanedioic acid
CID 69058101
2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 70974074
(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(2,6-diethyl-1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 89069463
(2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-[4-(oxan-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 11857263
[3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 76582327
(2S)-2-[[3-methyl-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 70888861
[4-[1-[(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl] benzyl carbonate
CID 69159218
N-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 89153336
(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
2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 68588009
(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(oxan-4-yl)-4-oxidopiperazin-4-ium-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 11993166
(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(1-amino-2-oxo-4,5-dihydro-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butane-1,4-dione
CID 142886940

Frequently Asked Questions

What is the IUPAC name of CID 89153338?
The IUPAC name of CID 89153338 (CID 89153338) is not available.
What is the SMILES notation for CID 89153338?
The canonical SMILES for CID 89153338 is [B]c1cc(C[C@@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc(C(F)(F)F)c1N.
What is the InChIKey of CID 89153338?
The InChIKey is QRGFZBREJZGPHL-SANMLTNESA-N. The full InChI is InChI=1S/C36H47BF3N7O3/c1-43-11-7-27(8-12-43)44-16-18-46(19-17-44)34(49)26(20-24-21-29(36(38,39)40)33(41)30(37)22-24)23-32(48)45-13-9-28(10-14-45)47-15-6-25-4-2-3-5-31(25)42-35(47)50/h2-5,21-22,26-28H,6-20,23,41H2,1H3,(H,42,50)/t26-/m0/s1.
What are the key properties of CID 89153338?
CID 89153338 has a molecular weight of 693.62 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89153338 is sourced from PubChem (CID 89153338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).