(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide

C25H33BrN4O — CID 98311369

IUPAC(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide
SMILESCC[C@@H](C)c1ccc([C@@H](C)NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1
InChIInChI=1S/C25H33BrN4O/c1-4-16(2)20-5-7-21(8-6-20)17(3)28-22(31)24-10-18-9-19(11-24)13-25(12-18,14-24)30-15-27-23(26)29-30/h5-8,15-19H,4,9-14H2,1-3H3,(H,28,31)/t16-,17-,18+,19+,24?,25?/m1/s1
InChIKeyZYNNNDGUBJAXQM-YHGFBVCQSA-N
MW485.47 g/mol
LogP5.73
Rot. Bonds6

About (5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide

(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide (PubChem CID 98311369) has the molecular formula C25H33BrN4O and a molecular weight of 485.47 g/mol. Its IUPAC name is (5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide
PubChem CID98311369
Molecular FormulaC25H33BrN4O
Molecular Weight485.47 g/mol
Exact Mass484.18
IUPAC Name(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide
SMILESCC[C@@H](C)c1ccc([C@@H](C)NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1
InChIInChI=1S/C25H33BrN4O/c1-4-16(2)20-5-7-21(8-6-20)17(3)28-22(31)24-10-18-9-19(11-24)13-25(12-18,14-24)30-15-27-23(26)29-30/h5-8,15-19H,4,9-14H2,1-3H3,(H,28,31)/t16-,17-,18+,19+,24?,25?/m1/s1
InChIKeyZYNNNDGUBJAXQM-YHGFBVCQSA-N
XLogP5.73
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide
CID 100865007
(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide
CID 98311372
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide
CID 100865001
(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]adamantane-1-carboxamide
CID 98328132
N-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4057724
3-(3-bromo-1,2,4-triazol-1-yl)-N-[(2-ethylpyrazol-3-yl)methyl]adamantane-1-carboxamide
CID 19294479
4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
CID 98182143
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethylphenyl)adamantane-1-carboxamide
CID 4158749
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3,4-dichlorophenyl)adamantane-1-carboxamide
CID 1001312
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2-iodophenyl)adamantane-1-carboxamide
CID 3345236
(5S,7R)-N-[(2R)-butan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 40554294
butyl 4-[[(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
CID 98310824

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide?
The IUPAC name of (5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide (CID 98311369) is (5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide is CC[C@@H](C)c1ccc([C@@H](C)NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1.
What is the InChIKey of (5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide?
The InChIKey is ZYNNNDGUBJAXQM-YHGFBVCQSA-N. The full InChI is InChI=1S/C25H33BrN4O/c1-4-16(2)20-5-7-21(8-6-20)17(3)28-22(31)24-10-18-9-19(11-24)13-25(12-18,14-24)30-15-27-23(26)29-30/h5-8,15-19H,4,9-14H2,1-3H3,(H,28,31)/t16-,17-,18+,19+,24?,25?/m1/s1.
What are the key properties of (5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide?
(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide has a molecular weight of 485.47 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 98311369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).