N-(1-methylpyrazol-4-yl)-3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]benzamide

C21H26F3N5O — CID 118312134

IUPACN-(1-methylpyrazol-4-yl)-3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]benzamide
SMILESCn1cc(NC(=O)c2cccc(C3CC3NC3CCN(CC(F)(F)F)CC3)c2)cn1
InChIInChI=1S/C21H26F3N5O/c1-28-12-17(11-25-28)27-20(30)15-4-2-3-14(9-15)18-10-19(18)26-16-5-7-29(8-6-16)13-21(22,23)24/h2-4,9,11-12,16,18-19,26H,5-8,10,13H2,1H3,(H,27,30)
InChIKeyWLFHJBRWOZSNJF-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.14
Rot. Bonds6

About N-(1-methylpyrazol-4-yl)-3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]benzamide

N-(1-methylpyrazol-4-yl)-3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]benzamide (PubChem CID 118312134) has the molecular formula C21H26F3N5O and a molecular weight of 421.47 g/mol. Its IUPAC name is N-(1-methylpyrazol-4-yl)-3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]benzamide.

Molecular Properties

Compound NameN-(1-methylpyrazol-4-yl)-3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]benzamide
PubChem CID118312134
Molecular FormulaC21H26F3N5O
Molecular Weight421.47 g/mol
Exact Mass421.21
IUPAC NameN-(1-methylpyrazol-4-yl)-3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]benzamide
SMILESCn1cc(NC(=O)c2cccc(C3CC3NC3CCN(CC(F)(F)F)CC3)c2)cn1
InChIInChI=1S/C21H26F3N5O/c1-28-12-17(11-25-28)27-20(30)15-4-2-3-14(9-15)18-10-19(18)26-16-5-7-29(8-6-16)13-21(22,23)24/h2-4,9,11-12,16,18-19,26H,5-8,10,13H2,1H3,(H,27,30)
InChIKeyWLFHJBRWOZSNJF-UHFFFAOYSA-N
XLogP3.14
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(1-methylpyrazol-4-yl)-3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]benzamide with MolForge

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Related Compounds

CID 155557232
CID 155557232
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide
CID 118408862
N-(1-cyclobutylpyrazol-4-yl)-2-fluoro-3-(1-methylpyrazol-4-yl)benzamide
CID 165129966
US10138222, Example 105
CID 134325382
US10807959, Example 105
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US10844044, Example 199
CID 146455776
US10844044, Example 191
CID 146455858
US10844044, Example 351
CID 146455948
US10844044, Example 205
CID 146456155
US10844044, Example 353
CID 146457404
US10844044, Example 352
CID 146457628
US10844044, Example 212
CID 146487971

Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyrazol-4-yl)-3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]benzamide?
The IUPAC name of N-(1-methylpyrazol-4-yl)-3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]benzamide (CID 118312134) is N-(1-methylpyrazol-4-yl)-3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]benzamide.
What is the SMILES notation for N-(1-methylpyrazol-4-yl)-3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]benzamide?
The canonical SMILES for N-(1-methylpyrazol-4-yl)-3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]benzamide is Cn1cc(NC(=O)c2cccc(C3CC3NC3CCN(CC(F)(F)F)CC3)c2)cn1.
What is the InChIKey of N-(1-methylpyrazol-4-yl)-3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]benzamide?
The InChIKey is WLFHJBRWOZSNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O/c1-28-12-17(11-25-28)27-20(30)15-4-2-3-14(9-15)18-10-19(18)26-16-5-7-29(8-6-16)13-21(22,23)24/h2-4,9,11-12,16,18-19,26H,5-8,10,13H2,1H3,(H,27,30).
What are the key properties of N-(1-methylpyrazol-4-yl)-3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]benzamide?
N-(1-methylpyrazol-4-yl)-3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]benzamide has a molecular weight of 421.47 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrazol-4-yl)-3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]benzamide is sourced from PubChem (CID 118312134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).