7-[(2S)-butan-2-yl]-6-oxo-2-(2-piperidin-1-ylethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide

C35H39F3N6O2 — CID 135407955

IUPAC7-[(2S)-butan-2-yl]-6-oxo-2-(2-piperidin-1-ylethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide
SMILESCC[C@H](C)C1C(=O)Nc2ccc(NCCN3CCCCC3)cc2-c2nc3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccc3n21
InChIInChI=1S/C35H39F3N6O2/c1-3-22(2)31-34(46)42-28-12-11-26(39-14-17-43-15-5-4-6-16-43)20-27(28)32-41-29-19-24(10-13-30(29)44(31)32)33(45)40-21-23-8-7-9-25(18-23)35(36,37)38/h7-13,18-20,22,31,39H,3-6,14-17,21H2,1-2H3,(H,40,45)(H,42,46)/t22-,31?/m0/s1
InChIKeyFAYLESWWEBZCNO-DEUJGTPJSA-N
MW632.73 g/mol
LogP7.09
Rot. Bonds9

About 7-[(2S)-butan-2-yl]-6-oxo-2-(2-piperidin-1-ylethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide

7-[(2S)-butan-2-yl]-6-oxo-2-(2-piperidin-1-ylethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide (PubChem CID 135407955) has the molecular formula C35H39F3N6O2 and a molecular weight of 632.73 g/mol. Its IUPAC name is 7-[(2S)-butan-2-yl]-6-oxo-2-(2-piperidin-1-ylethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide.

Molecular Properties

Compound Name7-[(2S)-butan-2-yl]-6-oxo-2-(2-piperidin-1-ylethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide
PubChem CID135407955
Molecular FormulaC35H39F3N6O2
Molecular Weight632.73 g/mol
Exact Mass632.31
IUPAC Name7-[(2S)-butan-2-yl]-6-oxo-2-(2-piperidin-1-ylethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide
SMILESCC[C@H](C)C1C(=O)Nc2ccc(NCCN3CCCCC3)cc2-c2nc3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccc3n21
InChIInChI=1S/C35H39F3N6O2/c1-3-22(2)31-34(46)42-28-12-11-26(39-14-17-43-15-5-4-6-16-43)20-27(28)32-41-29-19-24(10-13-30(29)44(31)32)33(45)40-21-23-8-7-9-25(18-23)35(36,37)38/h7-13,18-20,22,31,39H,3-6,14-17,21H2,1-2H3,(H,40,45)(H,42,46)/t22-,31?/m0/s1
InChIKeyFAYLESWWEBZCNO-DEUJGTPJSA-N
XLogP7.09
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.73
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-[(2S)-butan-2-yl]-6-oxo-2-(2-piperidin-1-ylethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide with MolForge

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Related Compounds

N-[4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-6-oxo-11-(trifluoromethyl)-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-7-yl]butyl]-2,2,2-trifluoroacetamide
CID 135557776
N-(2-piperidin-1-ylethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]acetamide
CID 42852643
2-methyl-3-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide
CID 42601229
N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 54807271
5-ethyl-12-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91907548
N-butan-2-yl-3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzamide
CID 55749265
1-ethyl-2,3-dioxo-N-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinoxaline-6-carboxamide
CID 24536906
N-[4-methyl-3-[8-methyl-7-oxo-2-(2-pyrrolidin-1-ylethylamino)pteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 11563019
N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 59192094
1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 86993073
(2S)-N-(2-piperidin-1-ylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 757431
1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
CID 123236597

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-butan-2-yl]-6-oxo-2-(2-piperidin-1-ylethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide?
The IUPAC name of 7-[(2S)-butan-2-yl]-6-oxo-2-(2-piperidin-1-ylethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide (CID 135407955) is 7-[(2S)-butan-2-yl]-6-oxo-2-(2-piperidin-1-ylethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide.
What is the SMILES notation for 7-[(2S)-butan-2-yl]-6-oxo-2-(2-piperidin-1-ylethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide?
The canonical SMILES for 7-[(2S)-butan-2-yl]-6-oxo-2-(2-piperidin-1-ylethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide is CC[C@H](C)C1C(=O)Nc2ccc(NCCN3CCCCC3)cc2-c2nc3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccc3n21.
What is the InChIKey of 7-[(2S)-butan-2-yl]-6-oxo-2-(2-piperidin-1-ylethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide?
The InChIKey is FAYLESWWEBZCNO-DEUJGTPJSA-N. The full InChI is InChI=1S/C35H39F3N6O2/c1-3-22(2)31-34(46)42-28-12-11-26(39-14-17-43-15-5-4-6-16-43)20-27(28)32-41-29-19-24(10-13-30(29)44(31)32)33(45)40-21-23-8-7-9-25(18-23)35(36,37)38/h7-13,18-20,22,31,39H,3-6,14-17,21H2,1-2H3,(H,40,45)(H,42,46)/t22-,31?/m0/s1.
What are the key properties of 7-[(2S)-butan-2-yl]-6-oxo-2-(2-piperidin-1-ylethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide?
7-[(2S)-butan-2-yl]-6-oxo-2-(2-piperidin-1-ylethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide has a molecular weight of 632.73 g/mol, XLogP of 7.09, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-butan-2-yl]-6-oxo-2-(2-piperidin-1-ylethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide is sourced from PubChem (CID 135407955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).