5-amino-4-(methylamino)-2-[methyl(prop-2-ynyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide

C19H25F3N4O — CID 86666477

IUPAC5-amino-4-(methylamino)-2-[methyl(prop-2-ynyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide
SMILESC#CCN(C)c1cc(NC)c(N)cc1C(=O)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C19H25F3N4O/c1-4-9-26(3)17-11-16(24-2)15(23)10-14(17)18(27)25-13-7-5-12(6-8-13)19(20,21)22/h1,10-13,24H,5-9,23H2,2-3H3,(H,25,27)
InChIKeyQKSQUILPIYLDNX-UHFFFAOYSA-N
MW382.43 g/mol
LogP3.23
Rot. Bonds5

About 5-amino-4-(methylamino)-2-[methyl(prop-2-ynyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide

5-amino-4-(methylamino)-2-[methyl(prop-2-ynyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide (PubChem CID 86666477) has the molecular formula C19H25F3N4O and a molecular weight of 382.43 g/mol. Its IUPAC name is 5-amino-4-(methylamino)-2-[methyl(prop-2-ynyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide.

Molecular Properties

Compound Name5-amino-4-(methylamino)-2-[methyl(prop-2-ynyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide
PubChem CID86666477
Molecular FormulaC19H25F3N4O
Molecular Weight382.43 g/mol
Exact Mass382.20
IUPAC Name5-amino-4-(methylamino)-2-[methyl(prop-2-ynyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide
SMILESC#CCN(C)c1cc(NC)c(N)cc1C(=O)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C19H25F3N4O/c1-4-9-26(3)17-11-16(24-2)15(23)10-14(17)18(27)25-13-7-5-12(6-8-13)19(20,21)22/h1,10-13,24H,5-9,23H2,2-3H3,(H,25,27)
InChIKeyQKSQUILPIYLDNX-UHFFFAOYSA-N
XLogP3.23
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-(methylamino)-2-[methyl(thiolan-3-yl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 67978803
4-(methylamino)-N-(4-methylcyclohexyl)-2-[methyl(prop-2-ynyl)amino]-5-nitrobenzamide
CID 88538969
2-[(2-amino-2-oxoethyl)-methylamino]-4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 67957525
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-2-[cyclopropyl(methyl)amino]-N-ethyl-4-(methylamino)benzamide
CID 67978063
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-4-(methylamino)-2-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzamide
CID 86666490
5-amino-3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 86666487
4-amino-5-chloro-2-methoxy-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 119701825
2-chloro-4-fluoro-5-[hydroxy(methyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 91153594

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(methylamino)-2-[methyl(prop-2-ynyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
The IUPAC name of 5-amino-4-(methylamino)-2-[methyl(prop-2-ynyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide (CID 86666477) is 5-amino-4-(methylamino)-2-[methyl(prop-2-ynyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide.
What is the SMILES notation for 5-amino-4-(methylamino)-2-[methyl(prop-2-ynyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
The canonical SMILES for 5-amino-4-(methylamino)-2-[methyl(prop-2-ynyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide is C#CCN(C)c1cc(NC)c(N)cc1C(=O)NC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 5-amino-4-(methylamino)-2-[methyl(prop-2-ynyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
The InChIKey is QKSQUILPIYLDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O/c1-4-9-26(3)17-11-16(24-2)15(23)10-14(17)18(27)25-13-7-5-12(6-8-13)19(20,21)22/h1,10-13,24H,5-9,23H2,2-3H3,(H,25,27).
What are the key properties of 5-amino-4-(methylamino)-2-[methyl(prop-2-ynyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
5-amino-4-(methylamino)-2-[methyl(prop-2-ynyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide has a molecular weight of 382.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(methylamino)-2-[methyl(prop-2-ynyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide is sourced from PubChem (CID 86666477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).