[1-[(5-isoquinolin-6-yl-1,2-oxazol-3-yl)amino]-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamic acid

C27H27F3N4O3 — CID 77219865

IUPAC[1-[(5-isoquinolin-6-yl-1,2-oxazol-3-yl)amino]-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamic acid
SMILESCC(C)(C)C(c1ccc(C(F)(F)F)cc1)C(CNc1cc(-c2ccc3cnccc3c2)on1)NC(=O)O
InChIInChI=1S/C27H27F3N4O3/c1-26(2,3)24(16-6-8-20(9-7-16)27(28,29)30)21(33-25(35)36)15-32-23-13-22(37-34-23)18-4-5-19-14-31-11-10-17(19)12-18/h4-14,21,24,33H,15H2,1-3H3,(H,32,34)(H,35,36)
InChIKeyDJEAJUFBUGQPKN-UHFFFAOYSA-N
MW512.53 g/mol
LogP6.79
Rot. Bonds7

About [1-[(5-isoquinolin-6-yl-1,2-oxazol-3-yl)amino]-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamic acid

[1-[(5-isoquinolin-6-yl-1,2-oxazol-3-yl)amino]-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamic acid (PubChem CID 77219865) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is [1-[(5-isoquinolin-6-yl-1,2-oxazol-3-yl)amino]-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(5-isoquinolin-6-yl-1,2-oxazol-3-yl)amino]-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamic acid
PubChem CID77219865
Molecular FormulaC27H27F3N4O3
Molecular Weight512.53 g/mol
Exact Mass512.20
IUPAC Name[1-[(5-isoquinolin-6-yl-1,2-oxazol-3-yl)amino]-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamic acid
SMILESCC(C)(C)C(c1ccc(C(F)(F)F)cc1)C(CNc1cc(-c2ccc3cnccc3c2)on1)NC(=O)O
InChIInChI=1S/C27H27F3N4O3/c1-26(2,3)24(16-6-8-20(9-7-16)27(28,29)30)21(33-25(35)36)15-32-23-13-22(37-34-23)18-4-5-19-14-31-11-10-17(19)12-18/h4-14,21,24,33H,15H2,1-3H3,(H,32,34)(H,35,36)
InChIKeyDJEAJUFBUGQPKN-UHFFFAOYSA-N
XLogP6.79
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(4R)-4-(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
CID 67524016
[(4R)-4-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-5,5-dimethyl-1-phenylhexan-2-yl]carbamic acid
CID 67062674
4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine
CID 140542224
3-isoquinolin-6-yl-5-[3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole
CID 143747588
N-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-1,7-naphthyridine-3-carboxamide
CID 166179220
(2R)-1-N-[4-(4-fluorophenyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 87647849
4-[4-[6-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]phenyl]pyridine
CID 169293640
3-[3-isoquinolin-6-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 22559021
[(4S)-1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid
CID 67062614
[1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid
CID 77219871
5-pyridin-3-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,2-oxazole-3-carboxamide
CID 166209272
4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-5-isoquinolin-6-yl-1,3-thiazol-2-amine
CID 140541796

Frequently Asked Questions

What is the IUPAC name of [1-[(5-isoquinolin-6-yl-1,2-oxazol-3-yl)amino]-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamic acid?
The IUPAC name of [1-[(5-isoquinolin-6-yl-1,2-oxazol-3-yl)amino]-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamic acid (CID 77219865) is [1-[(5-isoquinolin-6-yl-1,2-oxazol-3-yl)amino]-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamic acid.
What is the SMILES notation for [1-[(5-isoquinolin-6-yl-1,2-oxazol-3-yl)amino]-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamic acid?
The canonical SMILES for [1-[(5-isoquinolin-6-yl-1,2-oxazol-3-yl)amino]-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamic acid is CC(C)(C)C(c1ccc(C(F)(F)F)cc1)C(CNc1cc(-c2ccc3cnccc3c2)on1)NC(=O)O.
What is the InChIKey of [1-[(5-isoquinolin-6-yl-1,2-oxazol-3-yl)amino]-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamic acid?
The InChIKey is DJEAJUFBUGQPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c1-26(2,3)24(16-6-8-20(9-7-16)27(28,29)30)21(33-25(35)36)15-32-23-13-22(37-34-23)18-4-5-19-14-31-11-10-17(19)12-18/h4-14,21,24,33H,15H2,1-3H3,(H,32,34)(H,35,36).
What are the key properties of [1-[(5-isoquinolin-6-yl-1,2-oxazol-3-yl)amino]-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamic acid?
[1-[(5-isoquinolin-6-yl-1,2-oxazol-3-yl)amino]-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamic acid has a molecular weight of 512.53 g/mol, XLogP of 6.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-isoquinolin-6-yl-1,2-oxazol-3-yl)amino]-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamic acid is sourced from PubChem (CID 77219865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).