[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] adamantane-1-carboxylate

C26H25ClF3NO3 — CID 42524321

IUPAC[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] adamantane-1-carboxylate
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C26H25ClF3NO3/c27-21-7-6-19(11-20(21)26(28,29)30)31-23(32)22(18-4-2-1-3-5-18)34-24(33)25-12-15-8-16(13-25)10-17(9-15)14-25/h1-7,11,15-17,22H,8-10,12-14H2,(H,31,32)/t15?,16?,17?,22-,25?/m1/s1
InChIKeyQTBMIVFDAZLEKS-LXFJAFENSA-N
MW491.94 g/mol
LogP6.80
Rot. Bonds5

About [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] adamantane-1-carboxylate

[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] adamantane-1-carboxylate (PubChem CID 42524321) has the molecular formula C26H25ClF3NO3 and a molecular weight of 491.94 g/mol. Its IUPAC name is [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] adamantane-1-carboxylate
PubChem CID42524321
Molecular FormulaC26H25ClF3NO3
Molecular Weight491.94 g/mol
Exact Mass491.15
IUPAC Name[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] adamantane-1-carboxylate
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C26H25ClF3NO3/c27-21-7-6-19(11-20(21)26(28,29)30)31-23(32)22(18-4-2-1-3-5-18)34-24(33)25-12-15-8-16(13-25)10-17(9-15)14-25/h1-7,11,15-17,22H,8-10,12-14H2,(H,31,32)/t15?,16?,17?,22-,25?/m1/s1
InChIKeyQTBMIVFDAZLEKS-LXFJAFENSA-N
XLogP6.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.94
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863182
4-O-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 5183522
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 5201232
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonylamino)acetate
CID 41259386
[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-amino-4-chlorobenzoate
CID 2386513
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,4,5-trimethoxybenzoate
CID 2396225
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3,4,5-trimethoxybenzoate
CID 2394682
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 2479919
(2-anilino-2-oxo-1-phenylethyl) 3-hydroxyadamantane-1-carboxylate
CID 16575590
(2R,3R)-2,3-dibenzoyloxy-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
CID 51037777
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 6-acetamidopyridine-2-carboxylate
CID 42933146
[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2392123

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] adamantane-1-carboxylate?
The IUPAC name of [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] adamantane-1-carboxylate (CID 42524321) is [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] adamantane-1-carboxylate.
What is the SMILES notation for [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] adamantane-1-carboxylate?
The canonical SMILES for [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] adamantane-1-carboxylate is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] adamantane-1-carboxylate?
The InChIKey is QTBMIVFDAZLEKS-LXFJAFENSA-N. The full InChI is InChI=1S/C26H25ClF3NO3/c27-21-7-6-19(11-20(21)26(28,29)30)31-23(32)22(18-4-2-1-3-5-18)34-24(33)25-12-15-8-16(13-25)10-17(9-15)14-25/h1-7,11,15-17,22H,8-10,12-14H2,(H,31,32)/t15?,16?,17?,22-,25?/m1/s1.
What are the key properties of [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] adamantane-1-carboxylate?
[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] adamantane-1-carboxylate has a molecular weight of 491.94 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] adamantane-1-carboxylate is sourced from PubChem (CID 42524321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).