N-[4-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide;cyclopropylboronic acid;N-[4-[[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide

C44H48BClF8N6O4 — CID 167586237

IUPACN-[4-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide;cyclopropylboronic acid;N-[4-[[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide
SMILESO=C(NC1CCC(Nc2cc(C3CC3)nc(C(F)(F)F)c2)CC1)c1ccc(F)cc1.O=C(NC1CCC(Nc2cc(Cl)nc(C(F)(F)F)c2)CC1)c1ccc(F)cc1.OB(O)C1CC1
InChIInChI=1S/C22H23F4N3O.C19H18ClF4N3O.C3H7BO2/c23-15-5-3-14(4-6-15)21(30)28-17-9-7-16(8-10-17)27-18-11-19(13-1-2-13)29-20(12-18)22(24,25)26;20-17-10-15(9-16(27-17)19(22,23)24)25-13-5-7-14(8-6-13)26-18(28)11-1-3-12(21)4-2-11;5-4(6)3-1-2-3/h3-6,11-13,16-17H,1-2,7-10H2,(H,27,29)(H,28,30);1-4,9-10,13-14H,5-8H2,(H,25,27)(H,26,28);3,5-6H,1-2H2
InChIKeyHVMOYINRCBBAGM-UHFFFAOYSA-N
MW923.15 g/mol
LogP9.94
Rot. Bonds10

About N-[4-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide;cyclopropylboronic acid;N-[4-[[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide

N-[4-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide;cyclopropylboronic acid;N-[4-[[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide (PubChem CID 167586237) has the molecular formula C44H48BClF8N6O4 and a molecular weight of 923.15 g/mol. Its IUPAC name is N-[4-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide;cyclopropylboronic acid;N-[4-[[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide;cyclopropylboronic acid;N-[4-[[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide
PubChem CID167586237
Molecular FormulaC44H48BClF8N6O4
Molecular Weight923.15 g/mol
Exact Mass922.34
IUPAC NameN-[4-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide;cyclopropylboronic acid;N-[4-[[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide
SMILESO=C(NC1CCC(Nc2cc(C3CC3)nc(C(F)(F)F)c2)CC1)c1ccc(F)cc1.O=C(NC1CCC(Nc2cc(Cl)nc(C(F)(F)F)c2)CC1)c1ccc(F)cc1.OB(O)C1CC1
InChIInChI=1S/C22H23F4N3O.C19H18ClF4N3O.C3H7BO2/c23-15-5-3-14(4-6-15)21(30)28-17-9-7-16(8-10-17)27-18-11-19(13-1-2-13)29-20(12-18)22(24,25)26;20-17-10-15(9-16(27-17)19(22,23)24)25-13-5-7-14(8-6-13)26-18(28)11-1-3-12(21)4-2-11;5-4(6)3-1-2-3/h3-6,11-13,16-17H,1-2,7-10H2,(H,27,29)(H,28,30);1-4,9-10,13-14H,5-8H2,(H,25,27)(H,26,28);3,5-6H,1-2H2
InChIKeyHVMOYINRCBBAGM-UHFFFAOYSA-N
XLogP9.94
TPSA148.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.15
LogP ≤ 59.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[4-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide;cyclopropylboronic acid;N-[4-[[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide with MolForge

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Related Compounds

N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-chlorobenzamide;sulfane
CID 167653712
aniline;N-[4-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;N-[4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 167644346
3-acetamido-N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide
CID 163399498
N-cyclopropyl-2,6-bis(trifluoromethyl)pyridine-4-carboxamide
CID 30772760
4-fluoro-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]benzamide
CID 91809824
4-fluoro-N-[4-[[2-(trifluoromethyl)-1-benzothiophen-7-yl]amino]cyclohexyl]benzamide
CID 166008956
N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-3-(2-methylpropanoylamino)benzamide
CID 166008899
N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-1H-indole-4-carboxamide
CID 166008900
4-fluoro-N-[4-[[2-(trifluoromethyl)quinazolin-4-yl]amino]cyclohexyl]benzamide
CID 163267198
1-N-cyclopropyl-4-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109043370
N-cyclopropyl-4-[2-(trifluoromethyl)quinolin-4-yl]benzamide
CID 172890418
N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3,4-difluorobenzamide
CID 71797047

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide;cyclopropylboronic acid;N-[4-[[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide;cyclopropylboronic acid;N-[4-[[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide (CID 167586237) is N-[4-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide;cyclopropylboronic acid;N-[4-[[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide;cyclopropylboronic acid;N-[4-[[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide;cyclopropylboronic acid;N-[4-[[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide is O=C(NC1CCC(Nc2cc(C3CC3)nc(C(F)(F)F)c2)CC1)c1ccc(F)cc1.O=C(NC1CCC(Nc2cc(Cl)nc(C(F)(F)F)c2)CC1)c1ccc(F)cc1.OB(O)C1CC1.
What is the InChIKey of N-[4-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide;cyclopropylboronic acid;N-[4-[[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide?
The InChIKey is HVMOYINRCBBAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N3O.C19H18ClF4N3O.C3H7BO2/c23-15-5-3-14(4-6-15)21(30)28-17-9-7-16(8-10-17)27-18-11-19(13-1-2-13)29-20(12-18)22(24,25)26;20-17-10-15(9-16(27-17)19(22,23)24)25-13-5-7-14(8-6-13)26-18(28)11-1-3-12(21)4-2-11;5-4(6)3-1-2-3/h3-6,11-13,16-17H,1-2,7-10H2,(H,27,29)(H,28,30);1-4,9-10,13-14H,5-8H2,(H,25,27)(H,26,28);3,5-6H,1-2H2.
What are the key properties of N-[4-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide;cyclopropylboronic acid;N-[4-[[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide?
N-[4-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide;cyclopropylboronic acid;N-[4-[[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide has a molecular weight of 923.15 g/mol, XLogP of 9.94, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide;cyclopropylboronic acid;N-[4-[[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide is sourced from PubChem (CID 167586237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).