N-[2-[(3S)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorobenzamide

C25H22F4N6O — CID 11526166

IUPACN-[2-[(3S)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorobenzamide
SMILESNc1ncc(C#Cc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCC[C@H](N)C3)c2)cn1
InChIInChI=1S/C25H22F4N6O/c26-20-7-5-15(3-4-16-12-32-24(31)33-13-16)10-19(20)23(36)34-21-11-17(25(27,28)29)6-8-22(21)35-9-1-2-18(30)14-35/h5-8,10-13,18H,1-2,9,14,30H2,(H,34,36)(H2,31,32,33)/t18-/m0/s1
InChIKeyUWBXUVYFALFCFH-SFHVURJKSA-N
MW498.48 g/mol
LogP3.80
Rot. Bonds3

About N-[2-[(3S)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorobenzamide

N-[2-[(3S)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorobenzamide (PubChem CID 11526166) has the molecular formula C25H22F4N6O and a molecular weight of 498.48 g/mol. Its IUPAC name is N-[2-[(3S)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorobenzamide
PubChem CID11526166
Molecular FormulaC25H22F4N6O
Molecular Weight498.48 g/mol
Exact Mass498.18
IUPAC NameN-[2-[(3S)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorobenzamide
SMILESNc1ncc(C#Cc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCC[C@H](N)C3)c2)cn1
InChIInChI=1S/C25H22F4N6O/c26-20-7-5-15(3-4-16-12-32-24(31)33-13-16)10-19(20)23(36)34-21-11-17(25(27,28)29)6-8-22(21)35-9-1-2-18(30)14-35/h5-8,10-13,18H,1-2,9,14,30H2,(H,34,36)(H2,31,32,33)/t18-/m0/s1
InChIKeyUWBXUVYFALFCFH-SFHVURJKSA-N
XLogP3.80
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.48
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Mocetinostat
CID 9865515
7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one
CID 10062694
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
3-(2-(2-aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11545702
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16109016
Aminopyrimidine amide, 16
CID 16116847
Aminopyrimidine amide urea, 23b
CID 16118191
Aminopyrimidine amide, 18
CID 16118193
Aminopyrimidine amide, 13b
CID 16118737
4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 24823586
2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(trifluoromethyl)benzamide
CID 24823590
2-methyl-N-[2-({3-[2-(prop-2-enamido)acetamido]phenyl}amino)pyrimidin-5-yl]-5-[3-(trifluoromethyl)benzamido]benzamide
CID 71556703

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorobenzamide?
The IUPAC name of N-[2-[(3S)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorobenzamide (CID 11526166) is N-[2-[(3S)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[(3S)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[(3S)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorobenzamide is Nc1ncc(C#Cc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCC[C@H](N)C3)c2)cn1.
What is the InChIKey of N-[2-[(3S)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorobenzamide?
The InChIKey is UWBXUVYFALFCFH-SFHVURJKSA-N. The full InChI is InChI=1S/C25H22F4N6O/c26-20-7-5-15(3-4-16-12-32-24(31)33-13-16)10-19(20)23(36)34-21-11-17(25(27,28)29)6-8-22(21)35-9-1-2-18(30)14-35/h5-8,10-13,18H,1-2,9,14,30H2,(H,34,36)(H2,31,32,33)/t18-/m0/s1.
What are the key properties of N-[2-[(3S)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorobenzamide?
N-[2-[(3S)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorobenzamide has a molecular weight of 498.48 g/mol, XLogP of 3.80, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorobenzamide is sourced from PubChem (CID 11526166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).