(5R,7R)-3-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]adamantane-1-carboxamide

C21H25F3N2O2 — CID 98408155

IUPAC(5R,7R)-3-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]adamantane-1-carboxamide
SMILESCC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)NCc1cccc(C(F)(F)F)c1)(C3)C2
InChIInChI=1S/C21H25F3N2O2/c1-13(27)26-20-9-15-5-16(10-20)8-19(7-15,12-20)18(28)25-11-14-3-2-4-17(6-14)21(22,23)24/h2-4,6,15-16H,5,7-12H2,1H3,(H,25,28)(H,26,27)/t15-,16-,19?,20?/m1/s1
InChIKeyAEIZZSXIVOWYIL-JZFKGDSASA-N
MW394.44 g/mol
LogP3.80
Rot. Bonds4

About (5R,7R)-3-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]adamantane-1-carboxamide

(5R,7R)-3-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]adamantane-1-carboxamide (PubChem CID 98408155) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is (5R,7R)-3-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]adamantane-1-carboxamide
PubChem CID98408155
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name(5R,7R)-3-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]adamantane-1-carboxamide
SMILESCC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)NCc1cccc(C(F)(F)F)c1)(C3)C2
InChIInChI=1S/C21H25F3N2O2/c1-13(27)26-20-9-15-5-16(10-20)8-19(7-15,12-20)18(28)25-11-14-3-2-4-17(6-14)21(22,23)24/h2-4,6,15-16H,5,7-12H2,1H3,(H,25,28)(H,26,27)/t15-,16-,19?,20?/m1/s1
InChIKeyAEIZZSXIVOWYIL-JZFKGDSASA-N
XLogP3.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide
CID 98422119
3-acetamido-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]adamantane-1-carboxamide
CID 17480900
3-acetamido-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]adamantane-1-carboxamide
CID 17485108
3-acetamido-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]adamantane-1-carboxamide
CID 4842764
1-amino-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 60867747
[(1S)-2-[[(5S,7R)-3-acetamidoadamantane-1-carbonyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 7872614
N-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]acetamide
CID 28684436
3-acetamido-N-[2-[(4-chlorobenzoyl)amino]ethyl]adamantane-1-carboxamide
CID 42944694
1-cyclopropyl-3-(ethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 142115840
(5S,7S)-3-acetamido-N-[2-(1H-indol-3-yl)ethyl]adamantane-1-carboxamide
CID 98215067
1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 4782994
1-amino-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119266145

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]adamantane-1-carboxamide (CID 98408155) is (5R,7R)-3-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]adamantane-1-carboxamide is CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)NCc1cccc(C(F)(F)F)c1)(C3)C2.
What is the InChIKey of (5R,7R)-3-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]adamantane-1-carboxamide?
The InChIKey is AEIZZSXIVOWYIL-JZFKGDSASA-N. The full InChI is InChI=1S/C21H25F3N2O2/c1-13(27)26-20-9-15-5-16(10-20)8-19(7-15,12-20)18(28)25-11-14-3-2-4-17(6-14)21(22,23)24/h2-4,6,15-16H,5,7-12H2,1H3,(H,25,28)(H,26,27)/t15-,16-,19?,20?/m1/s1.
What are the key properties of (5R,7R)-3-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]adamantane-1-carboxamide?
(5R,7R)-3-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]adamantane-1-carboxamide has a molecular weight of 394.44 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 98408155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).