N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide

C28H32F4N4O3 — CID 156906068

IUPACN-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCc1cc(C(=O)NCC(=O)N2[C@@H](CC(F)(F)F)CC[C@H]2c2cccc(F)c2)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C28H32F4N4O3/c1-16-10-20(7-6-18(16)12-21-11-17(2)34-35-27(21)39)26(38)33-15-25(37)36-23(14-28(30,31)32)8-9-24(36)19-4-3-5-22(29)13-19/h3-7,10,13,17,21,23-24,34H,8-9,11-12,14-15H2,1-2H3,(H,33,38)(H,35,39)/t17?,21?,23-,24+/m1/s1
InChIKeyONHCSQCHVNYYKR-TVKNKNCSSA-N
MW548.58 g/mol
LogP4.12
Rot. Bonds7

About N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide

N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (PubChem CID 156906068) has the molecular formula C28H32F4N4O3 and a molecular weight of 548.58 g/mol. Its IUPAC name is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
PubChem CID156906068
Molecular FormulaC28H32F4N4O3
Molecular Weight548.58 g/mol
Exact Mass548.24
IUPAC NameN-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCc1cc(C(=O)NCC(=O)N2[C@@H](CC(F)(F)F)CC[C@H]2c2cccc(F)c2)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C28H32F4N4O3/c1-16-10-20(7-6-18(16)12-21-11-17(2)34-35-27(21)39)26(38)33-15-25(37)36-23(14-28(30,31)32)8-9-24(36)19-4-3-5-22(29)13-19/h3-7,10,13,17,21,23-24,34H,8-9,11-12,14-15H2,1-2H3,(H,33,38)(H,35,39)/t17?,21?,23-,24+/m1/s1
InChIKeyONHCSQCHVNYYKR-TVKNKNCSSA-N
XLogP4.12
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.58
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The IUPAC name of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (CID 156906068) is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.
What is the SMILES notation for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The canonical SMILES for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is Cc1cc(C(=O)NCC(=O)N2[C@@H](CC(F)(F)F)CC[C@H]2c2cccc(F)c2)ccc1CC1CC(C)NNC1=O.
What is the InChIKey of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The InChIKey is ONHCSQCHVNYYKR-TVKNKNCSSA-N. The full InChI is InChI=1S/C28H32F4N4O3/c1-16-10-20(7-6-18(16)12-21-11-17(2)34-35-27(21)39)26(38)33-15-25(37)36-23(14-28(30,31)32)8-9-24(36)19-4-3-5-22(29)13-19/h3-7,10,13,17,21,23-24,34H,8-9,11-12,14-15H2,1-2H3,(H,33,38)(H,35,39)/t17?,21?,23-,24+/m1/s1.
What are the key properties of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide has a molecular weight of 548.58 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 156906068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).