5-amino-4-(methylamino)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide

C21H29F3N4O2 — CID 67978893

IUPAC5-amino-4-(methylamino)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
SMILESCNc1cc(N2CC3CCC(C2)O3)c(C(=O)NC2CCC(C(F)(F)F)CC2)cc1N
InChIInChI=1S/C21H29F3N4O2/c1-26-18-9-19(28-10-14-6-7-15(11-28)30-14)16(8-17(18)25)20(29)27-13-4-2-12(3-5-13)21(22,23)24/h8-9,12-15,26H,2-7,10-11,25H2,1H3,(H,27,29)
InChIKeyHPDFAOXXTJUXKX-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.53
Rot. Bonds4

About 5-amino-4-(methylamino)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide

5-amino-4-(methylamino)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide (PubChem CID 67978893) has the molecular formula C21H29F3N4O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 5-amino-4-(methylamino)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide.

Molecular Properties

Compound Name5-amino-4-(methylamino)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
PubChem CID67978893
Molecular FormulaC21H29F3N4O2
Molecular Weight426.48 g/mol
Exact Mass426.22
IUPAC Name5-amino-4-(methylamino)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
SMILESCNc1cc(N2CC3CCC(C2)O3)c(C(=O)NC2CCC(C(F)(F)F)CC2)cc1N
InChIInChI=1S/C21H29F3N4O2/c1-26-18-9-19(28-10-14-6-7-15(11-28)30-14)16(8-17(18)25)20(29)27-13-4-2-12(3-5-13)21(22,23)24/h8-9,12-15,26H,2-7,10-11,25H2,1H3,(H,27,29)
InChIKeyHPDFAOXXTJUXKX-UHFFFAOYSA-N
XLogP3.53
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(4-cyclopropylpiperazin-1-yl)-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 67978832
5-amino-4-(methylamino)-2-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzamide
CID 86666490
5-amino-4-(methylamino)-2-[methyl(thiolan-3-yl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 67978803
5-amino-4-(methylamino)-2-[methyl(prop-2-ynyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 86666477
5-amino-4-(2,2-difluoroethylamino)-2-(4-hydroxy-4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 88539240
5-amino-3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 86666487
5-amino-2-(4-fluoropiperidin-1-yl)-6-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide
CID 67957969
2-amino-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 61213533
5-amino-2-(4-fluoropiperidin-1-yl)-4-(methylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 67978849
5-amino-4-(ethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-(4-methylcyclohexyl)benzamide
CID 67978098
4-amino-5-chloro-2-methoxy-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 119701825
5-amino-N-(cyclohexylmethyl)-4-(methylamino)-2-piperidin-1-ylbenzamide
CID 123494767

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(methylamino)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
The IUPAC name of 5-amino-4-(methylamino)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide (CID 67978893) is 5-amino-4-(methylamino)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide.
What is the SMILES notation for 5-amino-4-(methylamino)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
The canonical SMILES for 5-amino-4-(methylamino)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide is CNc1cc(N2CC3CCC(C2)O3)c(C(=O)NC2CCC(C(F)(F)F)CC2)cc1N.
What is the InChIKey of 5-amino-4-(methylamino)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
The InChIKey is HPDFAOXXTJUXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O2/c1-26-18-9-19(28-10-14-6-7-15(11-28)30-14)16(8-17(18)25)20(29)27-13-4-2-12(3-5-13)21(22,23)24/h8-9,12-15,26H,2-7,10-11,25H2,1H3,(H,27,29).
What are the key properties of 5-amino-4-(methylamino)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
5-amino-4-(methylamino)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide has a molecular weight of 426.48 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(methylamino)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide is sourced from PubChem (CID 67978893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).