(3R,5S)-N-benzyl-3,5-dimethyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C25H26F3N3O2 — CID 134153508

IUPAC(3R,5S)-N-benzyl-3,5-dimethyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(C(F)(F)F)o2)c2ccccc2[C@H](C)N1C(=O)NCc1ccccc1
InChIInChI=1S/C25H26F3N3O2/c1-17-15-30(16-20-12-13-23(33-20)25(26,27)28)22-11-7-6-10-21(22)18(2)31(17)24(32)29-14-19-8-4-3-5-9-19/h3-13,17-18H,14-16H2,1-2H3,(H,29,32)/t17-,18+/m1/s1
InChIKeySYDUPIQUDQXBIQ-MSOLQXFVSA-N
MW457.50 g/mol
LogP5.98
Rot. Bonds4

About (3R,5S)-N-benzyl-3,5-dimethyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

(3R,5S)-N-benzyl-3,5-dimethyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 134153508) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is (3R,5S)-N-benzyl-3,5-dimethyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-benzyl-3,5-dimethyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID134153508
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name(3R,5S)-N-benzyl-3,5-dimethyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(C(F)(F)F)o2)c2ccccc2[C@H](C)N1C(=O)NCc1ccccc1
InChIInChI=1S/C25H26F3N3O2/c1-17-15-30(16-20-12-13-23(33-20)25(26,27)28)22-11-7-6-10-21(22)18(2)31(17)24(32)29-14-19-8-4-3-5-9-19/h3-13,17-18H,14-16H2,1-2H3,(H,29,32)/t17-,18+/m1/s1
InChIKeySYDUPIQUDQXBIQ-MSOLQXFVSA-N
XLogP5.98
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,5S)-N-benzyl-3,5-dimethyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide with MolForge

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Related Compounds

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CID 118409083
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CID 92205686
1-Benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylphenyl)thiourea
CID 4276668
2-[(cyclohexylcarbamoyl)amino]-N-(furan-2-ylmethyl)benzamide
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2-[[anilino(oxo)methyl]amino]-N-(2-furanylmethyl)benzamide
CID 893563
1-Cycloheptyl-1-[(5-phenylfuran-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10550591
1-(Furan-2-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126696318
N-(2-furylmethyl)-N'-(2-methylphenyl)urea
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CID 648900
N-[9-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]furan-2-carboxamide
CID 649419
3-Cyclohexyl-1-furan-2-ylmethyl-1-(8-methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-urea
CID 650246
N-(furan-2-ylmethyl)-1-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-benzyl-3,5-dimethyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of (3R,5S)-N-benzyl-3,5-dimethyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 134153508) is (3R,5S)-N-benzyl-3,5-dimethyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for (3R,5S)-N-benzyl-3,5-dimethyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for (3R,5S)-N-benzyl-3,5-dimethyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is C[C@@H]1CN(Cc2ccc(C(F)(F)F)o2)c2ccccc2[C@H](C)N1C(=O)NCc1ccccc1.
What is the InChIKey of (3R,5S)-N-benzyl-3,5-dimethyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is SYDUPIQUDQXBIQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c1-17-15-30(16-20-12-13-23(33-20)25(26,27)28)22-11-7-6-10-21(22)18(2)31(17)24(32)29-14-19-8-4-3-5-9-19/h3-13,17-18H,14-16H2,1-2H3,(H,29,32)/t17-,18+/m1/s1.
What are the key properties of (3R,5S)-N-benzyl-3,5-dimethyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
(3R,5S)-N-benzyl-3,5-dimethyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 457.50 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-benzyl-3,5-dimethyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 134153508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).