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

C26H35BrN4O — CID 98328132

IUPAC(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]adamantane-1-carboxamide
SMILESCC[C@H](C)c1ccc([C@@H](CC)NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1
InChIInChI=1S/C26H35BrN4O/c1-4-17(3)20-6-8-21(9-7-20)22(5-2)29-23(32)25-11-18-10-19(12-25)14-26(13-18,15-25)31-16-28-24(27)30-31/h6-9,16-19,22H,4-5,10-15H2,1-3H3,(H,29,32)/t17-,18-,19-,22+,25?,26?/m0/s1
InChIKeyJAJAKRKUJBFAGW-JQLHLFCSSA-N
MW499.50 g/mol
LogP6.12
Rot. Bonds7

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

(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]adamantane-1-carboxamide (PubChem CID 98328132) has the molecular formula C26H35BrN4O and a molecular weight of 499.50 g/mol. Its IUPAC name is (5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]adamantane-1-carboxamide
PubChem CID98328132
Molecular FormulaC26H35BrN4O
Molecular Weight499.50 g/mol
Exact Mass498.20
IUPAC Name(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]adamantane-1-carboxamide
SMILESCC[C@H](C)c1ccc([C@@H](CC)NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1
InChIInChI=1S/C26H35BrN4O/c1-4-17(3)20-6-8-21(9-7-20)22(5-2)29-23(32)25-11-18-10-19(12-25)14-26(13-18,15-25)31-16-28-24(27)30-31/h6-9,16-19,22H,4-5,10-15H2,1-3H3,(H,29,32)/t17-,18-,19-,22+,25?,26?/m0/s1
InChIKeyJAJAKRKUJBFAGW-JQLHLFCSSA-N
XLogP6.12
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.50
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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
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
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
4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
CID 98182143
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-[(2S)-butan-2-yl]phenyl]propyl]adamantane-1-carboxamide?
The IUPAC name of (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) is (5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]adamantane-1-carboxamide is CC[C@H](C)c1ccc([C@@H](CC)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-[(2S)-butan-2-yl]phenyl]propyl]adamantane-1-carboxamide?
The InChIKey is JAJAKRKUJBFAGW-JQLHLFCSSA-N. The full InChI is InChI=1S/C26H35BrN4O/c1-4-17(3)20-6-8-21(9-7-20)22(5-2)29-23(32)25-11-18-10-19(12-25)14-26(13-18,15-25)31-16-28-24(27)30-31/h6-9,16-19,22H,4-5,10-15H2,1-3H3,(H,29,32)/t17-,18-,19-,22+,25?,26?/m0/s1.
What are the key properties of (5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]adamantane-1-carboxamide?
(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]adamantane-1-carboxamide has a molecular weight of 499.50 g/mol, XLogP of 6.12, 7 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-[(2S)-butan-2-yl]phenyl]propyl]adamantane-1-carboxamide is sourced from PubChem (CID 98328132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).