N-[(2S)-3,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]pentalene-1-carboxamide

C17H19F3N2O2 — CID 159358761

IUPACN-[(2S)-3,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]pentalene-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C1=C2C=CC=C2C=C1)C(=O)NCC(F)(F)F
InChIInChI=1S/C17H19F3N2O2/c1-16(2,3)13(15(24)21-9-17(18,19)20)22-14(23)12-8-7-10-5-4-6-11(10)12/h4-8,13H,9H2,1-3H3,(H,21,24)(H,22,23)/t13-/m1/s1
InChIKeyLIGKDAAGBHTVPG-CYBMUJFWSA-N
MW340.35 g/mol
LogP2.56
Rot. Bonds4

About N-[(2S)-3,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]pentalene-1-carboxamide

N-[(2S)-3,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]pentalene-1-carboxamide (PubChem CID 159358761) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]pentalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]pentalene-1-carboxamide
PubChem CID159358761
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC NameN-[(2S)-3,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]pentalene-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C1=C2C=CC=C2C=C1)C(=O)NCC(F)(F)F
InChIInChI=1S/C17H19F3N2O2/c1-16(2,3)13(15(24)21-9-17(18,19)20)22-14(23)12-8-7-10-5-4-6-11(10)12/h4-8,13H,9H2,1-3H3,(H,21,24)(H,22,23)/t13-/m1/s1
InChIKeyLIGKDAAGBHTVPG-CYBMUJFWSA-N
XLogP2.56
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanamide
CID 119399135
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 141292850
N-[(2S)-1-(hydroxyamino)-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide
CID 141292883
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)pentalene-1-carboxamide
CID 141292985
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide
CID 141292995
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 141293089
N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 153906396
N-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 154461831
N-[(2S)-1-(methoxyamino)-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide
CID 157125300
N-[(2S)-1-[hydroxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide
CID 158337034
N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide
CID 158965624
N-[(2S)-1-[methoxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide
CID 159061926

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]pentalene-1-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]pentalene-1-carboxamide (CID 159358761) is N-[(2S)-3,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]pentalene-1-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]pentalene-1-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]pentalene-1-carboxamide is CC(C)(C)[C@H](NC(=O)C1=C2C=CC=C2C=C1)C(=O)NCC(F)(F)F.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]pentalene-1-carboxamide?
The InChIKey is LIGKDAAGBHTVPG-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c1-16(2,3)13(15(24)21-9-17(18,19)20)22-14(23)12-8-7-10-5-4-6-11(10)12/h4-8,13H,9H2,1-3H3,(H,21,24)(H,22,23)/t13-/m1/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]pentalene-1-carboxamide?
N-[(2S)-3,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]pentalene-1-carboxamide has a molecular weight of 340.35 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]pentalene-1-carboxamide is sourced from PubChem (CID 159358761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).