(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide

C19H19BrClFN4O — CID 98171037

IUPAC(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)C12C[C@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C19H19BrClFN4O/c20-17-23-10-26(25-17)19-7-11-3-12(8-19)6-18(5-11,9-19)16(27)24-13-1-2-15(22)14(21)4-13/h1-2,4,10-12H,3,5-9H2,(H,24,27)/t11-,12-,18?,19?/m1/s1
InChIKeyKRJWFBXHJCMJJE-TYGXQLQZSA-N
MW453.74 g/mol
LogP4.77
Rot. Bonds3

About (5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide

(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide (PubChem CID 98171037) has the molecular formula C19H19BrClFN4O and a molecular weight of 453.74 g/mol. Its IUPAC name is (5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide
PubChem CID98171037
Molecular FormulaC19H19BrClFN4O
Molecular Weight453.74 g/mol
Exact Mass452.04
IUPAC Name(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)C12C[C@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C19H19BrClFN4O/c20-17-23-10-26(25-17)19-7-11-3-12(8-19)6-18(5-11,9-19)16(27)24-13-1-2-15(22)14(21)4-13/h1-2,4,10-12H,3,5-9H2,(H,24,27)/t11-,12-,18?,19?/m1/s1
InChIKeyKRJWFBXHJCMJJE-TYGXQLQZSA-N
XLogP4.77
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.74
LogP ≤ 54.77
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-(3,4-dichlorophenyl)adamantane-1-carboxamide
CID 1001312
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dichlorophenyl)adamantane-1-carboxamide
CID 4049439
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-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide
CID 4985430
3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide
CID 19412649
(5S,7S)-N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98171047
N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4598001
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19392727
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethylphenyl)adamantane-1-carboxamide
CID 4158749
3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]adamantane-1-carboxamide
CID 19339711
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2-iodophenyl)adamantane-1-carboxamide
CID 3345236
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 (5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide (CID 98171037) is (5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)C12C[C@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2.
What is the InChIKey of (5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide?
The InChIKey is KRJWFBXHJCMJJE-TYGXQLQZSA-N. The full InChI is InChI=1S/C19H19BrClFN4O/c20-17-23-10-26(25-17)19-7-11-3-12(8-19)6-18(5-11,9-19)16(27)24-13-1-2-15(22)14(21)4-13/h1-2,4,10-12H,3,5-9H2,(H,24,27)/t11-,12-,18?,19?/m1/s1.
What are the key properties of (5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide?
(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide has a molecular weight of 453.74 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide is sourced from PubChem (CID 98171037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).