(5R,7R)-N-(2-bromo-4,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide

C19H19BrF2N4O — CID 98370849

IUPAC(5R,7R)-N-(2-bromo-4,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESO=C(Nc1c(F)cc(F)cc1Br)C12C[C@H]3C[C@H](C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C19H19BrF2N4O/c20-14-2-13(21)3-15(22)16(14)25-17(27)18-4-11-1-12(5-18)7-19(6-11,8-18)26-10-23-9-24-26/h2-3,9-12H,1,4-8H2,(H,25,27)/t11-,12-,18?,19?/m1/s1
InChIKeyKTWFKFWBKZODSI-TYGXQLQZSA-N
MW437.29 g/mol
LogP4.25
Rot. Bonds3

About (5R,7R)-N-(2-bromo-4,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide

(5R,7R)-N-(2-bromo-4,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide (PubChem CID 98370849) has the molecular formula C19H19BrF2N4O and a molecular weight of 437.29 g/mol. Its IUPAC name is (5R,7R)-N-(2-bromo-4,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-N-(2-bromo-4,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
PubChem CID98370849
Molecular FormulaC19H19BrF2N4O
Molecular Weight437.29 g/mol
Exact Mass436.07
IUPAC Name(5R,7R)-N-(2-bromo-4,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESO=C(Nc1c(F)cc(F)cc1Br)C12C[C@H]3C[C@H](C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C19H19BrF2N4O/c20-14-2-13(21)3-15(22)16(14)25-17(27)18-4-11-1-12(5-18)7-19(6-11,8-18)26-10-23-9-24-26/h2-3,9-12H,1,4-8H2,(H,25,27)/t11-,12-,18?,19?/m1/s1
InChIKeyKTWFKFWBKZODSI-TYGXQLQZSA-N
XLogP4.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-N-(2-bromo-4,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-N-(2-bromo-4,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide (CID 98370849) is (5R,7R)-N-(2-bromo-4,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-N-(2-bromo-4,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-N-(2-bromo-4,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide is O=C(Nc1c(F)cc(F)cc1Br)C12C[C@H]3C[C@H](C1)CC(n1cncn1)(C3)C2.
What is the InChIKey of (5R,7R)-N-(2-bromo-4,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The InChIKey is KTWFKFWBKZODSI-TYGXQLQZSA-N. The full InChI is InChI=1S/C19H19BrF2N4O/c20-14-2-13(21)3-15(22)16(14)25-17(27)18-4-11-1-12(5-18)7-19(6-11,8-18)26-10-23-9-24-26/h2-3,9-12H,1,4-8H2,(H,25,27)/t11-,12-,18?,19?/m1/s1.
What are the key properties of (5R,7R)-N-(2-bromo-4,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
(5R,7R)-N-(2-bromo-4,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide has a molecular weight of 437.29 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-N-(2-bromo-4,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide is sourced from PubChem (CID 98370849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).