5-amino-4-(2,2-difluoroethylamino)-2-(4-hydroxy-4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide

C22H31F5N4O2 — CID 88539240

IUPAC5-amino-4-(2,2-difluoroethylamino)-2-(4-hydroxy-4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
SMILESCC1(O)CCN(c2cc(NCC(F)F)c(N)cc2C(=O)NC2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C22H31F5N4O2/c1-21(33)6-8-31(9-7-21)18-11-17(29-12-19(23)24)16(28)10-15(18)20(32)30-14-4-2-13(3-5-14)22(25,26)27/h10-11,13-14,19,29,33H,2-9,12,28H2,1H3,(H,30,32)
InChIKeyLVTVTGKIZKDWLC-UHFFFAOYSA-N
MW478.51 g/mol
LogP4.15
Rot. Bonds6

About 5-amino-4-(2,2-difluoroethylamino)-2-(4-hydroxy-4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide

5-amino-4-(2,2-difluoroethylamino)-2-(4-hydroxy-4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide (PubChem CID 88539240) has the molecular formula C22H31F5N4O2 and a molecular weight of 478.51 g/mol. Its IUPAC name is 5-amino-4-(2,2-difluoroethylamino)-2-(4-hydroxy-4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide.

Molecular Properties

Compound Name5-amino-4-(2,2-difluoroethylamino)-2-(4-hydroxy-4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
PubChem CID88539240
Molecular FormulaC22H31F5N4O2
Molecular Weight478.51 g/mol
Exact Mass478.24
IUPAC Name5-amino-4-(2,2-difluoroethylamino)-2-(4-hydroxy-4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
SMILESCC1(O)CCN(c2cc(NCC(F)F)c(N)cc2C(=O)NC2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C22H31F5N4O2/c1-21(33)6-8-31(9-7-21)18-11-17(29-12-19(23)24)16(28)10-15(18)20(32)30-14-4-2-13(3-5-14)22(25,26)27/h10-11,13-14,19,29,33H,2-9,12,28H2,1H3,(H,30,32)
InChIKeyLVTVTGKIZKDWLC-UHFFFAOYSA-N
XLogP4.15
TPSA90.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 54.15
H-Bond Donors ≤ 54
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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 67978893
5-amino-4-(methylamino)-2-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzamide
CID 86666490
5-amino-4-(ethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-(4-methylcyclohexyl)benzamide
CID 67978098
5-amino-4-(2,2-difluoroethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 86666472
5-amino-2-(4-fluoropiperidin-1-yl)-6-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide
CID 67957969
5-amino-2-(6-azaspiro[2.5]octan-6-yl)-4-(methylamino)-N-(3,3,3-trifluoropropyl)benzamide
CID 67978811
2-amino-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 61213533
5-amino-3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 86666487
5-amino-4-(methylamino)-2-[methyl(prop-2-ynyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 86666477
4-chloro-1-N-(2-methoxyethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine
CID 125498305
5-amino-2-(4-fluoropiperidin-1-yl)-4-(methylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 67978849

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(2,2-difluoroethylamino)-2-(4-hydroxy-4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
The IUPAC name of 5-amino-4-(2,2-difluoroethylamino)-2-(4-hydroxy-4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide (CID 88539240) is 5-amino-4-(2,2-difluoroethylamino)-2-(4-hydroxy-4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide.
What is the SMILES notation for 5-amino-4-(2,2-difluoroethylamino)-2-(4-hydroxy-4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
The canonical SMILES for 5-amino-4-(2,2-difluoroethylamino)-2-(4-hydroxy-4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide is CC1(O)CCN(c2cc(NCC(F)F)c(N)cc2C(=O)NC2CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of 5-amino-4-(2,2-difluoroethylamino)-2-(4-hydroxy-4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
The InChIKey is LVTVTGKIZKDWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F5N4O2/c1-21(33)6-8-31(9-7-21)18-11-17(29-12-19(23)24)16(28)10-15(18)20(32)30-14-4-2-13(3-5-14)22(25,26)27/h10-11,13-14,19,29,33H,2-9,12,28H2,1H3,(H,30,32).
What are the key properties of 5-amino-4-(2,2-difluoroethylamino)-2-(4-hydroxy-4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
5-amino-4-(2,2-difluoroethylamino)-2-(4-hydroxy-4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide has a molecular weight of 478.51 g/mol, XLogP of 4.15, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(2,2-difluoroethylamino)-2-(4-hydroxy-4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide is sourced from PubChem (CID 88539240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).