N-[2-[(1S,4S)-1-methyl-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]cyclobut-2-en-1-yl]propyl]-N,4-diphenyl-3,6-dihydro-2H-pyridine-1-carboxamide

C29H31F3N4O3 — CID 162598356

IUPACN-[2-[(1S,4S)-1-methyl-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]cyclobut-2-en-1-yl]propyl]-N,4-diphenyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCC(CN(C(=O)N1CC=C(c2ccccc2)CC1)c1ccccc1)[C@]1(C)C=C[C@@H]1C(=O)NNC(=O)C(F)(F)F
InChIInChI=1S/C29H31F3N4O3/c1-20(28(2)16-13-24(28)25(37)33-34-26(38)29(30,31)32)19-36(23-11-7-4-8-12-23)27(39)35-17-14-22(15-18-35)21-9-5-3-6-10-21/h3-14,16,20,24H,15,17-19H2,1-2H3,(H,33,37)(H,34,38)/t20?,24-,28+/m1/s1
InChIKeyXYNRASFFAZXWFE-YXOHZDMOSA-N
MW540.59 g/mol
LogP4.94
Rot. Bonds6

About N-[2-[(1S,4S)-1-methyl-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]cyclobut-2-en-1-yl]propyl]-N,4-diphenyl-3,6-dihydro-2H-pyridine-1-carboxamide

N-[2-[(1S,4S)-1-methyl-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]cyclobut-2-en-1-yl]propyl]-N,4-diphenyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 162598356) has the molecular formula C29H31F3N4O3 and a molecular weight of 540.59 g/mol. Its IUPAC name is N-[2-[(1S,4S)-1-methyl-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]cyclobut-2-en-1-yl]propyl]-N,4-diphenyl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(1S,4S)-1-methyl-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]cyclobut-2-en-1-yl]propyl]-N,4-diphenyl-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID162598356
Molecular FormulaC29H31F3N4O3
Molecular Weight540.59 g/mol
Exact Mass540.23
IUPAC NameN-[2-[(1S,4S)-1-methyl-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]cyclobut-2-en-1-yl]propyl]-N,4-diphenyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCC(CN(C(=O)N1CC=C(c2ccccc2)CC1)c1ccccc1)[C@]1(C)C=C[C@@H]1C(=O)NNC(=O)C(F)(F)F
InChIInChI=1S/C29H31F3N4O3/c1-20(28(2)16-13-24(28)25(37)33-34-26(38)29(30,31)32)19-36(23-11-7-4-8-12-23)27(39)35-17-14-22(15-18-35)21-9-5-3-6-10-21/h3-14,16,20,24H,15,17-19H2,1-2H3,(H,33,37)(H,34,38)/t20?,24-,28+/m1/s1
InChIKeyXYNRASFFAZXWFE-YXOHZDMOSA-N
XLogP4.94
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,4-diphenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 158161093
N-[3-methyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]cyclohexanecarboxamide
CID 18136356
(2S)-2-amino-4-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 61163140
N-[3-methyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]benzamide
CID 3903536
(5R)-5-cyclopropyl-5-methyl-3-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]imidazolidine-2,4-dione
CID 8576335
3-amino-3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 64685858
(5R,9S)-7,7,9-trimethyl-3-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2525417
[4-(dimethylamino)phenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38167889
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8599291
2-(2-methoxyethylamino)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 78912525
2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8638393
N-phenyl-N-[[4-[3-[2-(2,2,2-trifluoroacetyl)hydrazinyl]oxiran-2-yl]phenyl]methyl]piperidine-1-carboxamide
CID 147407250

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,4S)-1-methyl-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]cyclobut-2-en-1-yl]propyl]-N,4-diphenyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-[2-[(1S,4S)-1-methyl-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]cyclobut-2-en-1-yl]propyl]-N,4-diphenyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 162598356) is N-[2-[(1S,4S)-1-methyl-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]cyclobut-2-en-1-yl]propyl]-N,4-diphenyl-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-[2-[(1S,4S)-1-methyl-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]cyclobut-2-en-1-yl]propyl]-N,4-diphenyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-[2-[(1S,4S)-1-methyl-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]cyclobut-2-en-1-yl]propyl]-N,4-diphenyl-3,6-dihydro-2H-pyridine-1-carboxamide is CC(CN(C(=O)N1CC=C(c2ccccc2)CC1)c1ccccc1)[C@]1(C)C=C[C@@H]1C(=O)NNC(=O)C(F)(F)F.
What is the InChIKey of N-[2-[(1S,4S)-1-methyl-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]cyclobut-2-en-1-yl]propyl]-N,4-diphenyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is XYNRASFFAZXWFE-YXOHZDMOSA-N. The full InChI is InChI=1S/C29H31F3N4O3/c1-20(28(2)16-13-24(28)25(37)33-34-26(38)29(30,31)32)19-36(23-11-7-4-8-12-23)27(39)35-17-14-22(15-18-35)21-9-5-3-6-10-21/h3-14,16,20,24H,15,17-19H2,1-2H3,(H,33,37)(H,34,38)/t20?,24-,28+/m1/s1.
What are the key properties of N-[2-[(1S,4S)-1-methyl-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]cyclobut-2-en-1-yl]propyl]-N,4-diphenyl-3,6-dihydro-2H-pyridine-1-carboxamide?
N-[2-[(1S,4S)-1-methyl-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]cyclobut-2-en-1-yl]propyl]-N,4-diphenyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 540.59 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,4S)-1-methyl-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]cyclobut-2-en-1-yl]propyl]-N,4-diphenyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 162598356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).