5-amino-3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide

C19H25F5N4O — CID 86666487

IUPAC5-amino-3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
SMILESCNc1c(N)cc(C(=O)NC2CCC(C(F)(F)F)CC2)c(N2CC[C@@H](F)C2)c1F
InChIInChI=1S/C19H25F5N4O/c1-26-16-14(25)8-13(17(15(16)21)28-7-6-11(20)9-28)18(29)27-12-4-2-10(3-5-12)19(22,23)24/h8,10-12,26H,2-7,9,25H2,1H3,(H,27,29)/t10?,11-,12?/m1/s1
InChIKeyKBHOBMBTVBOYEX-MOENNCHZSA-N
MW420.43 g/mol
LogP3.85
Rot. Bonds4

About 5-amino-3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide

5-amino-3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide (PubChem CID 86666487) has the molecular formula C19H25F5N4O and a molecular weight of 420.43 g/mol. Its IUPAC name is 5-amino-3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide.

Molecular Properties

Compound Name5-amino-3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
PubChem CID86666487
Molecular FormulaC19H25F5N4O
Molecular Weight420.43 g/mol
Exact Mass420.19
IUPAC Name5-amino-3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
SMILESCNc1c(N)cc(C(=O)NC2CCC(C(F)(F)F)CC2)c(N2CC[C@@H](F)C2)c1F
InChIInChI=1S/C19H25F5N4O/c1-26-16-14(25)8-13(17(15(16)21)28-7-6-11(20)9-28)18(29)27-12-4-2-10(3-5-12)19(22,23)24/h8,10-12,26H,2-7,9,25H2,1H3,(H,27,29)/t10?,11-,12?/m1/s1
InChIKeyKBHOBMBTVBOYEX-MOENNCHZSA-N
XLogP3.85
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(4-fluoropiperidin-1-yl)-6-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide
CID 67957969
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
2-amino-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 61213533
5-amino-4-(ethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-(4-methylcyclohexyl)benzamide
CID 67978098
2-fluoro-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 80710862
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
4-amino-5-chloro-2-methoxy-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 119701825
5-amino-4-(2,2-difluoroethylamino)-2-(4-hydroxy-4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 88539240
5-amino-4-(methylamino)-2-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzamide
CID 86666490
5-carbamoyl-8-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1,4-dicarboxylic acid
CID 141248788

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
The IUPAC name of 5-amino-3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide (CID 86666487) is 5-amino-3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide.
What is the SMILES notation for 5-amino-3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
The canonical SMILES for 5-amino-3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide is CNc1c(N)cc(C(=O)NC2CCC(C(F)(F)F)CC2)c(N2CC[C@@H](F)C2)c1F.
What is the InChIKey of 5-amino-3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
The InChIKey is KBHOBMBTVBOYEX-MOENNCHZSA-N. The full InChI is InChI=1S/C19H25F5N4O/c1-26-16-14(25)8-13(17(15(16)21)28-7-6-11(20)9-28)18(29)27-12-4-2-10(3-5-12)19(22,23)24/h8,10-12,26H,2-7,9,25H2,1H3,(H,27,29)/t10?,11-,12?/m1/s1.
What are the key properties of 5-amino-3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
5-amino-3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide has a molecular weight of 420.43 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide is sourced from PubChem (CID 86666487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).