N-[(1R)-3-aminocyclohexyl]-3-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;bis(2,2,2-trifluoroacetic acid)

C28H29F6N5O6 — CID 117075861

IUPACN-[(1R)-3-aminocyclohexyl]-3-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESNC1CCC[C@@H](NC(=O)c2cccc(-n3cc(NC(=O)Cc4ccccc4)cn3)c2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N5O2.2C2HF3O2/c25-19-9-5-10-20(14-19)28-24(31)18-8-4-11-22(13-18)29-16-21(15-26-29)27-23(30)12-17-6-2-1-3-7-17;2*3-2(4,5)1(6)7/h1-4,6-8,11,13,15-16,19-20H,5,9-10,12,14,25H2,(H,27,30)(H,28,31);2*(H,6,7)/t19?,20-;;/m1../s1
InChIKeyYFQAYULWWDSDTK-JAJRCEBCSA-N
MW645.56 g/mol
LogP4.32
Rot. Bonds6

About N-[(1R)-3-aminocyclohexyl]-3-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;bis(2,2,2-trifluoroacetic acid)

N-[(1R)-3-aminocyclohexyl]-3-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117075861) has the molecular formula C28H29F6N5O6 and a molecular weight of 645.56 g/mol. Its IUPAC name is N-[(1R)-3-aminocyclohexyl]-3-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[(1R)-3-aminocyclohexyl]-3-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID117075861
Molecular FormulaC28H29F6N5O6
Molecular Weight645.56 g/mol
Exact Mass645.20
IUPAC NameN-[(1R)-3-aminocyclohexyl]-3-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESNC1CCC[C@@H](NC(=O)c2cccc(-n3cc(NC(=O)Cc4ccccc4)cn3)c2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N5O2.2C2HF3O2/c25-19-9-5-10-20(14-19)28-24(31)18-8-4-11-22(13-18)29-16-21(15-26-29)27-23(30)12-17-6-2-1-3-7-17;2*3-2(4,5)1(6)7/h1-4,6-8,11,13,15-16,19-20H,5,9-10,12,14,25H2,(H,27,30)(H,28,31);2*(H,6,7)/t19?,20-;;/m1../s1
InChIKeyYFQAYULWWDSDTK-JAJRCEBCSA-N
XLogP4.32
TPSA176.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.56
LogP ≤ 54.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[(1R)-3-aminocyclohexyl]-3-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;bis(2,2,2-trifluoroacetic acid) 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

N-[(1R,3S)-3-aminocyclohexyl]-3-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 117075859
N-cyclohexyl-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide
CID 117074983
3-[[4-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzoyl]amino]benzamide;2,2,2-trifluoroacetic acid
CID 117074432
N-benzyl-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide
CID 42344718
N-[(1S,3S)-3-aminocyclopentyl]-3-pyrazol-1-ylbenzamide
CID 133112639
N-[(1S,3R)-3-aminocyclohexyl]benzamide
CID 70821895
3-cyano-N-(5-methyl-3-pyridinyl)-5-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid
CID 117075926
N-(4-hydroxycyclohexyl)-3-[4-[(3-methylphenyl)carbamoylamino]pyrazol-1-yl]benzamide
CID 117076294
N-(2,5-dimethoxyphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetate
CID 117074570
N-(2-methyl-2-morpholin-4-ylpropyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide
CID 26316659
N-(3-cyanophenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide
CID 117075038
3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(6-oxo-1H-pyridin-3-yl)benzamide
CID 117075185

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-aminocyclohexyl]-3-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[(1R)-3-aminocyclohexyl]-3-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 117075861) is N-[(1R)-3-aminocyclohexyl]-3-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[(1R)-3-aminocyclohexyl]-3-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[(1R)-3-aminocyclohexyl]-3-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;bis(2,2,2-trifluoroacetic acid) is NC1CCC[C@@H](NC(=O)c2cccc(-n3cc(NC(=O)Cc4ccccc4)cn3)c2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1R)-3-aminocyclohexyl]-3-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YFQAYULWWDSDTK-JAJRCEBCSA-N. The full InChI is InChI=1S/C24H27N5O2.2C2HF3O2/c25-19-9-5-10-20(14-19)28-24(31)18-8-4-11-22(13-18)29-16-21(15-26-29)27-23(30)12-17-6-2-1-3-7-17;2*3-2(4,5)1(6)7/h1-4,6-8,11,13,15-16,19-20H,5,9-10,12,14,25H2,(H,27,30)(H,28,31);2*(H,6,7)/t19?,20-;;/m1../s1.
What are the key properties of N-[(1R)-3-aminocyclohexyl]-3-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?
N-[(1R)-3-aminocyclohexyl]-3-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 645.56 g/mol, XLogP of 4.32, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-aminocyclohexyl]-3-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117075861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).