4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide

C44H57ClF6N10O6 — CID 158172237

IUPAC4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide
SMILESCC(C)(O)CN(Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)Cl)CC1.CC(C)(O)CN(Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)n2ccc(C(N)=O)n2)CC1.NC(=O)c1ccn[nH]1
InChIInChI=1S/C22H28F3N5O3.C18H24ClF3N2O2.C4H5N3O/c1-21(2,33)14-29(13-15-4-3-5-16(12-15)22(23,24)25)17-6-9-28(10-7-17)20(32)30-11-8-18(27-30)19(26)31;1-17(2,26)12-24(15-6-8-23(9-7-15)16(19)25)11-13-4-3-5-14(10-13)18(20,21)22;5-4(8)3-1-2-6-7-3/h3-5,8,11-12,17,33H,6-7,9-10,13-14H2,1-2H3,(H2,26,31);3-5,10,15,26H,6-9,11-12H2,1-2H3;1-2H,(H2,5,8)(H,6,7)
InChIKeyFXPATXNKEWDLOI-UHFFFAOYSA-N
MW971.44 g/mol
LogP6.32
Rot. Bonds12

About 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide

4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide (PubChem CID 158172237) has the molecular formula C44H57ClF6N10O6 and a molecular weight of 971.44 g/mol. Its IUPAC name is 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide
PubChem CID158172237
Molecular FormulaC44H57ClF6N10O6
Molecular Weight971.44 g/mol
Exact Mass970.41
IUPAC Name4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide
SMILESCC(C)(O)CN(Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)Cl)CC1.CC(C)(O)CN(Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)n2ccc(C(N)=O)n2)CC1.NC(=O)c1ccn[nH]1
InChIInChI=1S/C22H28F3N5O3.C18H24ClF3N2O2.C4H5N3O/c1-21(2,33)14-29(13-15-4-3-5-16(12-15)22(23,24)25)17-6-9-28(10-7-17)20(32)30-11-8-18(27-30)19(26)31;1-17(2,26)12-24(15-6-8-23(9-7-15)16(19)25)11-13-4-3-5-14(10-13)18(20,21)22;5-4(8)3-1-2-6-7-3/h3-5,8,11-12,17,33H,6-7,9-10,13-14H2,1-2H3,(H2,26,31);3-5,10,15,26H,6-9,11-12H2,1-2H3;1-2H,(H2,5,8)(H,6,7)
InChIKeyFXPATXNKEWDLOI-UHFFFAOYSA-N
XLogP6.32
TPSA220.24 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.44
LogP ≤ 56.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide 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

4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide
CID 161463439
tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 135385121
2-methyl-1-[piperidin-4-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol
CID 135384501
2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl chloride;1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide
CID 158399681
4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl chloride;tert-butyl 1-[4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;ethoxyethane
CID 161436920
tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carboxylate
CID 158742591
1-[8-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrazole-3-carboxylic acid
CID 135384485
3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one
CID 120872790
tert-butyl 1-[4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;1-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 158939769
1-[(3aS,6aR)-5-[methyl-[(3-phenylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 138563038
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 79377939

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide?
The IUPAC name of 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide (CID 158172237) is 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide is CC(C)(O)CN(Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)Cl)CC1.CC(C)(O)CN(Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)n2ccc(C(N)=O)n2)CC1.NC(=O)c1ccn[nH]1.
What is the InChIKey of 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide?
The InChIKey is FXPATXNKEWDLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O3.C18H24ClF3N2O2.C4H5N3O/c1-21(2,33)14-29(13-15-4-3-5-16(12-15)22(23,24)25)17-6-9-28(10-7-17)20(32)30-11-8-18(27-30)19(26)31;1-17(2,26)12-24(15-6-8-23(9-7-15)16(19)25)11-13-4-3-5-14(10-13)18(20,21)22;5-4(8)3-1-2-6-7-3/h3-5,8,11-12,17,33H,6-7,9-10,13-14H2,1-2H3,(H2,26,31);3-5,10,15,26H,6-9,11-12H2,1-2H3;1-2H,(H2,5,8)(H,6,7).
What are the key properties of 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide?
4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide has a molecular weight of 971.44 g/mol, XLogP of 6.32, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide is sourced from PubChem (CID 158172237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).