(3R,5R)-3,5-dimethyl-N-(2,3,5,6-tetrafluorophenyl)adamantane-1-carboxamide

C19H21F4NO — CID 98328149

IUPAC(3R,5R)-3,5-dimethyl-N-(2,3,5,6-tetrafluorophenyl)adamantane-1-carboxamide
SMILESC[C@]12CC3CC(C(=O)Nc4c(F)c(F)cc(F)c4F)(C1)C[C@](C)(C3)C2
InChIInChI=1S/C19H21F4NO/c1-17-4-10-5-18(2,7-17)9-19(6-10,8-17)16(25)24-15-13(22)11(20)3-12(21)14(15)23/h3,10H,4-9H2,1-2H3,(H,24,25)/t10?,17-,18-,19?/m1/s1
InChIKeyCLEOFNJQYFEPDU-RKLQTORHSA-N
MW355.38 g/mol
LogP5.18
Rot. Bonds2

About (3R,5R)-3,5-dimethyl-N-(2,3,5,6-tetrafluorophenyl)adamantane-1-carboxamide

(3R,5R)-3,5-dimethyl-N-(2,3,5,6-tetrafluorophenyl)adamantane-1-carboxamide (PubChem CID 98328149) has the molecular formula C19H21F4NO and a molecular weight of 355.38 g/mol. Its IUPAC name is (3R,5R)-3,5-dimethyl-N-(2,3,5,6-tetrafluorophenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(3R,5R)-3,5-dimethyl-N-(2,3,5,6-tetrafluorophenyl)adamantane-1-carboxamide
PubChem CID98328149
Molecular FormulaC19H21F4NO
Molecular Weight355.38 g/mol
Exact Mass355.16
IUPAC Name(3R,5R)-3,5-dimethyl-N-(2,3,5,6-tetrafluorophenyl)adamantane-1-carboxamide
SMILESC[C@]12CC3CC(C(=O)Nc4c(F)c(F)cc(F)c4F)(C1)C[C@](C)(C3)C2
InChIInChI=1S/C19H21F4NO/c1-17-4-10-5-18(2,7-17)9-19(6-10,8-17)16(25)24-15-13(22)11(20)3-12(21)14(15)23/h3,10H,4-9H2,1-2H3,(H,24,25)/t10?,17-,18-,19?/m1/s1
InChIKeyCLEOFNJQYFEPDU-RKLQTORHSA-N
XLogP5.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.38
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3R,5S)-N-(2,5-dichlorophenyl)-3,5-dimethyladamantane-1-carboxamide
CID 2130210
N-(3-acetamidophenyl)-3,5-dimethyladamantane-1-carboxamide
CID 17168267
3,5-dimethyl-N-(1,2-oxazol-3-yl)adamantane-1-carboxamide
CID 6469518
(3R,5S)-3,5-dimethyl-N-(1,3-thiazol-2-yl)adamantane-1-carboxamide
CID 878630
(3R,5S)-3,5-dimethyl-N-propan-2-yladamantane-1-carboxamide
CID 92532292
(3R,5R)-N-(4-ethoxyphenyl)-3,5-dimethyladamantane-1-carboxamide
CID 6595849
3,5-dimethyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)adamantane-1-carboxamide
CID 112791210
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyladamantane-1-carboxamide
CID 4146220
(3R,5S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dimethyladamantane-1-carboxamide
CID 27819709
N-(5-cyano-1,3-thiazol-2-yl)-3,5-dimethyladamantane-1-carboxamide
CID 85472605
3-ethyl-N-(2,3,5,6-tetrafluorophenyl)piperidine-3-carboxamide
CID 107641764
(3R,5R)-3,5-dimethyl-N-propyladamantane-1-carboxamide
CID 98075814

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,5-dimethyl-N-(2,3,5,6-tetrafluorophenyl)adamantane-1-carboxamide?
The IUPAC name of (3R,5R)-3,5-dimethyl-N-(2,3,5,6-tetrafluorophenyl)adamantane-1-carboxamide (CID 98328149) is (3R,5R)-3,5-dimethyl-N-(2,3,5,6-tetrafluorophenyl)adamantane-1-carboxamide.
What is the SMILES notation for (3R,5R)-3,5-dimethyl-N-(2,3,5,6-tetrafluorophenyl)adamantane-1-carboxamide?
The canonical SMILES for (3R,5R)-3,5-dimethyl-N-(2,3,5,6-tetrafluorophenyl)adamantane-1-carboxamide is C[C@]12CC3CC(C(=O)Nc4c(F)c(F)cc(F)c4F)(C1)C[C@](C)(C3)C2.
What is the InChIKey of (3R,5R)-3,5-dimethyl-N-(2,3,5,6-tetrafluorophenyl)adamantane-1-carboxamide?
The InChIKey is CLEOFNJQYFEPDU-RKLQTORHSA-N. The full InChI is InChI=1S/C19H21F4NO/c1-17-4-10-5-18(2,7-17)9-19(6-10,8-17)16(25)24-15-13(22)11(20)3-12(21)14(15)23/h3,10H,4-9H2,1-2H3,(H,24,25)/t10?,17-,18-,19?/m1/s1.
What are the key properties of (3R,5R)-3,5-dimethyl-N-(2,3,5,6-tetrafluorophenyl)adamantane-1-carboxamide?
(3R,5R)-3,5-dimethyl-N-(2,3,5,6-tetrafluorophenyl)adamantane-1-carboxamide has a molecular weight of 355.38 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3,5-dimethyl-N-(2,3,5,6-tetrafluorophenyl)adamantane-1-carboxamide is sourced from PubChem (CID 98328149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).