N-[(1S)-1-cyclohexyl-2-oxo-2-[[3-[[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]amino]ethyl]-2-methylpyrazole-3-carboxamide

C27H33F3N6O4 — CID 176733412

IUPACN-[(1S)-1-cyclohexyl-2-oxo-2-[[3-[[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]amino]ethyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)OCC(CN1CC(C(F)(F)F)NC1=O)C2)C1CCCCC1
InChIInChI=1S/C27H33F3N6O4/c1-35-20(9-10-31-35)24(37)34-23(17-5-3-2-4-6-17)25(38)32-19-8-7-18-11-16(15-40-21(18)12-19)13-36-14-22(27(28,29)30)33-26(36)39/h7-10,12,16-17,22-23H,2-6,11,13-15H2,1H3,(H,32,38)(H,33,39)(H,34,37)/t16?,22?,23-/m0/s1
InChIKeyZORQNRLXZYAJQR-AWYJXPRZSA-N
MW562.59 g/mol
LogP3.24
Rot. Bonds7

About N-[(1S)-1-cyclohexyl-2-oxo-2-[[3-[[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]amino]ethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-1-cyclohexyl-2-oxo-2-[[3-[[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]amino]ethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 176733412) has the molecular formula C27H33F3N6O4 and a molecular weight of 562.59 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-oxo-2-[[3-[[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]amino]ethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-oxo-2-[[3-[[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]amino]ethyl]-2-methylpyrazole-3-carboxamide
PubChem CID176733412
Molecular FormulaC27H33F3N6O4
Molecular Weight562.59 g/mol
Exact Mass562.25
IUPAC NameN-[(1S)-1-cyclohexyl-2-oxo-2-[[3-[[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]amino]ethyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)OCC(CN1CC(C(F)(F)F)NC1=O)C2)C1CCCCC1
InChIInChI=1S/C27H33F3N6O4/c1-35-20(9-10-31-35)24(37)34-23(17-5-3-2-4-6-17)25(38)32-19-8-7-18-11-16(15-40-21(18)12-19)13-36-14-22(27(28,29)30)33-26(36)39/h7-10,12,16-17,22-23H,2-6,11,13-15H2,1H3,(H,32,38)(H,33,39)(H,34,37)/t16?,22?,23-/m0/s1
InChIKeyZORQNRLXZYAJQR-AWYJXPRZSA-N
XLogP3.24
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.59
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-cyclohexyl-2-oxo-2-[[3-[[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]amino]ethyl]-2-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-oxo-2-[[3-[[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]amino]ethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-oxo-2-[[3-[[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]amino]ethyl]-2-methylpyrazole-3-carboxamide (CID 176733412) is N-[(1S)-1-cyclohexyl-2-oxo-2-[[3-[[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]amino]ethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-oxo-2-[[3-[[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]amino]ethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-oxo-2-[[3-[[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]amino]ethyl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)OCC(CN1CC(C(F)(F)F)NC1=O)C2)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-oxo-2-[[3-[[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]amino]ethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is ZORQNRLXZYAJQR-AWYJXPRZSA-N. The full InChI is InChI=1S/C27H33F3N6O4/c1-35-20(9-10-31-35)24(37)34-23(17-5-3-2-4-6-17)25(38)32-19-8-7-18-11-16(15-40-21(18)12-19)13-36-14-22(27(28,29)30)33-26(36)39/h7-10,12,16-17,22-23H,2-6,11,13-15H2,1H3,(H,32,38)(H,33,39)(H,34,37)/t16?,22?,23-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-oxo-2-[[3-[[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]amino]ethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-1-cyclohexyl-2-oxo-2-[[3-[[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]amino]ethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 562.59 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-oxo-2-[[3-[[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]amino]ethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 176733412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).