N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]-2,2,2-trifluoroethanesulfonamide

C35H45F3N6O3S — CID 10190159

IUPACN-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]-2,2,2-trifluoroethanesulfonamide
SMILESCc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(CCNS(=O)(=O)CC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C35H45F3N6O3S/c1-26-32(27(2)40-25-39-26)33(45)42-21-16-34(3,17-22-42)43-19-14-31(15-20-43)44(23-29-7-5-4-6-8-29)30-11-9-28(10-12-30)13-18-41-48(46,47)24-35(36,37)38/h4-12,25,31,41H,13-24H2,1-3H3
InChIKeyNTTTXVJCDVKSTO-UHFFFAOYSA-N
MW686.85 g/mol
LogP5.28
Rot. Bonds11

About N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]-2,2,2-trifluoroethanesulfonamide

N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 10190159) has the molecular formula C35H45F3N6O3S and a molecular weight of 686.85 g/mol. Its IUPAC name is N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]-2,2,2-trifluoroethanesulfonamide
PubChem CID10190159
Molecular FormulaC35H45F3N6O3S
Molecular Weight686.85 g/mol
Exact Mass686.32
IUPAC NameN-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]-2,2,2-trifluoroethanesulfonamide
SMILESCc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(CCNS(=O)(=O)CC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C35H45F3N6O3S/c1-26-32(27(2)40-25-39-26)33(45)42-21-16-34(3,17-22-42)43-19-14-31(15-20-43)44(23-29-7-5-4-6-8-29)30-11-9-28(10-12-30)13-18-41-48(46,47)24-35(36,37)38/h4-12,25,31,41H,13-24H2,1-3H3
InChIKeyNTTTXVJCDVKSTO-UHFFFAOYSA-N
XLogP5.28
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.85
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]-2,2,2-trifluoroethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]-2,2,2-trifluoroethanesulfonamide (CID 10190159) is N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]-2,2,2-trifluoroethanesulfonamide is Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(CCNS(=O)(=O)CC(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is NTTTXVJCDVKSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F3N6O3S/c1-26-32(27(2)40-25-39-26)33(45)42-21-16-34(3,17-22-42)43-19-14-31(15-20-43)44(23-29-7-5-4-6-8-29)30-11-9-28(10-12-30)13-18-41-48(46,47)24-35(36,37)38/h4-12,25,31,41H,13-24H2,1-3H3.
What are the key properties of N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]-2,2,2-trifluoroethanesulfonamide?
N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 686.85 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 10190159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).