(5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide

C18H21ClFNO — CID 98368951

IUPAC(5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C18H21ClFNO/c19-18-8-13-5-14(9-18)7-17(6-13,11-18)16(22)21-10-12-1-3-15(20)4-2-12/h1-4,13-14H,5-11H2,(H,21,22)/t13-,14-,17?,18?/m1/s1
InChIKeyKMLMNRMJROFQLD-JDPPGYRCSA-N
MW321.82 g/mol
LogP4.02
Rot. Bonds3

About (5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide

(5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide (PubChem CID 98368951) has the molecular formula C18H21ClFNO and a molecular weight of 321.82 g/mol. Its IUPAC name is (5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide
PubChem CID98368951
Molecular FormulaC18H21ClFNO
Molecular Weight321.82 g/mol
Exact Mass321.13
IUPAC Name(5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C18H21ClFNO/c19-18-8-13-5-14(9-18)7-17(6-13,11-18)16(22)21-10-12-1-3-15(20)4-2-12/h1-4,13-14H,5-11H2,(H,21,22)/t13-,14-,17?,18?/m1/s1
InChIKeyKMLMNRMJROFQLD-JDPPGYRCSA-N
XLogP4.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.82
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 9393302
(5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide
CID 7916897
3-chloro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]adamantane-1-carboxamide
CID 45351898
(5S,7R)-3-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]adamantane-1-carboxamide
CID 9412401
(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide
CID 2384610
(5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide
CID 8759479
(7S)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
CID 71587865
(5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide
CID 7535378
3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide
CID 42892651
(5S,7S)-3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide
CID 98643763
(5S,7S)-3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 98280516
3-(4-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]adamantane-1-carboxamide
CID 15983462

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide (CID 98368951) is (5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide is O=C(NCc1ccc(F)cc1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of (5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide?
The InChIKey is KMLMNRMJROFQLD-JDPPGYRCSA-N. The full InChI is InChI=1S/C18H21ClFNO/c19-18-8-13-5-14(9-18)7-17(6-13,11-18)16(22)21-10-12-1-3-15(20)4-2-12/h1-4,13-14H,5-11H2,(H,21,22)/t13-,14-,17?,18?/m1/s1.
What are the key properties of (5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide?
(5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide has a molecular weight of 321.82 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide is sourced from PubChem (CID 98368951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).