4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylpyrazol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzamide

C22H26F3N3O4 — CID 176905630

IUPAC4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylpyrazol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESCc1cn(C[C@H]2COCCO2)nc1-c1ccc(C(=O)NC[C@@H]2CCCO2)cc1C(F)(F)F
InChIInChI=1S/C22H26F3N3O4/c1-14-11-28(12-17-13-30-7-8-32-17)27-20(14)18-5-4-15(9-19(18)22(23,24)25)21(29)26-10-16-3-2-6-31-16/h4-5,9,11,16-17H,2-3,6-8,10,12-13H2,1H3,(H,26,29)/t16-,17-/m0/s1
InChIKeyZEXRSYUYBCTPSD-IRXDYDNUSA-N
MW453.46 g/mol
LogP3.20
Rot. Bonds6

About 4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylpyrazol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzamide

4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylpyrazol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 176905630) has the molecular formula C22H26F3N3O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is 4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylpyrazol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylpyrazol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzamide
PubChem CID176905630
Molecular FormulaC22H26F3N3O4
Molecular Weight453.46 g/mol
Exact Mass453.19
IUPAC Name4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylpyrazol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESCc1cn(C[C@H]2COCCO2)nc1-c1ccc(C(=O)NC[C@@H]2CCCO2)cc1C(F)(F)F
InChIInChI=1S/C22H26F3N3O4/c1-14-11-28(12-17-13-30-7-8-32-17)27-20(14)18-5-4-15(9-19(18)22(23,24)25)21(29)26-10-16-3-2-6-31-16/h4-5,9,11,16-17H,2-3,6-8,10,12-13H2,1H3,(H,26,29)/t16-,17-/m0/s1
InChIKeyZEXRSYUYBCTPSD-IRXDYDNUSA-N
XLogP3.20
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylpyrazol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2R)-1,4-dioxan-2-yl]methyl]-8-methyl-N-(oxolan-2-ylmethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 156790624
9-cyano-2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydrobenzo[g]indazole-7-carboxamide
CID 171830272
N-[[(2R)-1,4-dioxan-2-yl]methyl]-8-methyl-2-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 156517499
N-(1,4-dioxan-2-ylmethyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139464900
4-amino-3-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 16789376
3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzamide
CID 125158642
9,10-dioxo-N-[[(2S)-oxolan-2-yl]methyl]anthracene-2-carboxamide
CID 42559548
1-N-(oxolan-2-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109045666
N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide
CID 156517518
8-(1,1-difluoroethyl)-N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 156517584
1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]isoindole-5-carboxamide
CID 28958348
1,3-dioxo-N-(oxolan-2-ylmethyl)-2-prop-2-enylisoindole-5-carboxamide
CID 18083848

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylpyrazol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylpyrazol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzamide (CID 176905630) is 4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylpyrazol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylpyrazol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylpyrazol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzamide is Cc1cn(C[C@H]2COCCO2)nc1-c1ccc(C(=O)NC[C@@H]2CCCO2)cc1C(F)(F)F.
What is the InChIKey of 4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylpyrazol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZEXRSYUYBCTPSD-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H26F3N3O4/c1-14-11-28(12-17-13-30-7-8-32-17)27-20(14)18-5-4-15(9-19(18)22(23,24)25)21(29)26-10-16-3-2-6-31-16/h4-5,9,11,16-17H,2-3,6-8,10,12-13H2,1H3,(H,26,29)/t16-,17-/m0/s1.
What are the key properties of 4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylpyrazol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzamide?
4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylpyrazol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 453.46 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylpyrazol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 176905630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).