2-[[(3R)-7-fluoro-5-methyl-4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methylpropanamide

C22H24F4N4O3 — CID 67997549

IUPAC2-[[(3R)-7-fluoro-5-methyl-4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methylpropanamide
SMILESCN1C(=O)[C@H](NC(C)(C)C(N)=O)CN(Cc2ccc(OC(F)(F)F)cc2)c2ccc(F)cc21
InChIInChI=1S/C22H24F4N4O3/c1-21(2,20(27)32)28-16-12-30(11-13-4-7-15(8-5-13)33-22(24,25)26)17-9-6-14(23)10-18(17)29(3)19(16)31/h4-10,16,28H,11-12H2,1-3H3,(H2,27,32)/t16-/m1/s1
InChIKeyXYCHMXSRLMJVNN-MRXNPFEDSA-N
MW468.45 g/mol
LogP2.93
Rot. Bonds6

About 2-[[(3R)-7-fluoro-5-methyl-4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methylpropanamide

2-[[(3R)-7-fluoro-5-methyl-4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methylpropanamide (PubChem CID 67997549) has the molecular formula C22H24F4N4O3 and a molecular weight of 468.45 g/mol. Its IUPAC name is 2-[[(3R)-7-fluoro-5-methyl-4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methylpropanamide.

Molecular Properties

Compound Name2-[[(3R)-7-fluoro-5-methyl-4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methylpropanamide
PubChem CID67997549
Molecular FormulaC22H24F4N4O3
Molecular Weight468.45 g/mol
Exact Mass468.18
IUPAC Name2-[[(3R)-7-fluoro-5-methyl-4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methylpropanamide
SMILESCN1C(=O)[C@H](NC(C)(C)C(N)=O)CN(Cc2ccc(OC(F)(F)F)cc2)c2ccc(F)cc21
InChIInChI=1S/C22H24F4N4O3/c1-21(2,20(27)32)28-16-12-30(11-13-4-7-15(8-5-13)33-22(24,25)26)17-9-6-14(23)10-18(17)29(3)19(16)31/h4-10,16,28H,11-12H2,1-3H3,(H2,27,32)/t16-/m1/s1
InChIKeyXYCHMXSRLMJVNN-MRXNPFEDSA-N
XLogP2.93
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-7-fluoro-5-methyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-2-[[2-(1-methylimidazol-2-yl)acetyl]amino]propanamide
CID 154444516
pentan-3-yl N-[1-[[(3R)-1-methyl-2-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]carbamate
CID 123949079
N-[1-[[(3R)-1-[(2-chlorophenyl)methyl]-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide
CID 46850409
5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 46109570
1-(2,4-difluorophenyl)-N-methyl-5-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55617951
4-fluoro-N-[2-methyl-1-[[(3R)-1-methyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]benzamide
CID 46849735
ethyl 2-[(3S,5R)-3,5-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetate
CID 177337689
3-chloro-N-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]propanamide
CID 56643326
3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one
CID 63608349
2-(4-fluorophenyl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 43062013
(3S)-N-(3-methoxypropyl)-5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 93018135
(3R)-N-benzyl-5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 93018118

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-7-fluoro-5-methyl-4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methylpropanamide?
The IUPAC name of 2-[[(3R)-7-fluoro-5-methyl-4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methylpropanamide (CID 67997549) is 2-[[(3R)-7-fluoro-5-methyl-4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methylpropanamide.
What is the SMILES notation for 2-[[(3R)-7-fluoro-5-methyl-4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methylpropanamide?
The canonical SMILES for 2-[[(3R)-7-fluoro-5-methyl-4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methylpropanamide is CN1C(=O)[C@H](NC(C)(C)C(N)=O)CN(Cc2ccc(OC(F)(F)F)cc2)c2ccc(F)cc21.
What is the InChIKey of 2-[[(3R)-7-fluoro-5-methyl-4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methylpropanamide?
The InChIKey is XYCHMXSRLMJVNN-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24F4N4O3/c1-21(2,20(27)32)28-16-12-30(11-13-4-7-15(8-5-13)33-22(24,25)26)17-9-6-14(23)10-18(17)29(3)19(16)31/h4-10,16,28H,11-12H2,1-3H3,(H2,27,32)/t16-/m1/s1.
What are the key properties of 2-[[(3R)-7-fluoro-5-methyl-4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methylpropanamide?
2-[[(3R)-7-fluoro-5-methyl-4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methylpropanamide has a molecular weight of 468.45 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-7-fluoro-5-methyl-4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methylpropanamide is sourced from PubChem (CID 67997549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).