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

C27H30F4N4O3 — CID 156906064

IUPACN-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCc1cc(C(=O)NCC(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(F)(F)F)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C27H30F4N4O3/c1-15-10-19(7-6-17(15)12-20-11-16(2)33-34-26(20)38)25(37)32-14-24(36)35-22(8-9-23(35)27(29,30)31)18-4-3-5-21(28)13-18/h3-7,10,13,16,20,22-23,33H,8-9,11-12,14H2,1-2H3,(H,32,37)(H,34,38)/t16?,20?,22-,23+/m0/s1
InChIKeyWGYHMFWCKCKSSZ-PHYJNUDRSA-N
MW534.55 g/mol
LogP3.73
Rot. Bonds6

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

N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (PubChem CID 156906064) has the molecular formula C27H30F4N4O3 and a molecular weight of 534.55 g/mol. Its IUPAC name is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(trifluoromethyl)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-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
PubChem CID156906064
Molecular FormulaC27H30F4N4O3
Molecular Weight534.55 g/mol
Exact Mass534.23
IUPAC NameN-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCc1cc(C(=O)NCC(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(F)(F)F)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C27H30F4N4O3/c1-15-10-19(7-6-17(15)12-20-11-16(2)33-34-26(20)38)25(37)32-14-24(36)35-22(8-9-23(35)27(29,30)31)18-4-3-5-21(28)13-18/h3-7,10,13,16,20,22-23,33H,8-9,11-12,14H2,1-2H3,(H,32,37)(H,34,38)/t16?,20?,22-,23+/m0/s1
InChIKeyWGYHMFWCKCKSSZ-PHYJNUDRSA-N
XLogP3.73
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.55
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(trifluoromethyl)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-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (CID 156906064) is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)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](c3cccc(F)c3)CC[C@@H]2C(F)(F)F)ccc1CC1CC(C)NNC1=O.
What is the InChIKey of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The InChIKey is WGYHMFWCKCKSSZ-PHYJNUDRSA-N. The full InChI is InChI=1S/C27H30F4N4O3/c1-15-10-19(7-6-17(15)12-20-11-16(2)33-34-26(20)38)25(37)32-14-24(36)35-22(8-9-23(35)27(29,30)31)18-4-3-5-21(28)13-18/h3-7,10,13,16,20,22-23,33H,8-9,11-12,14H2,1-2H3,(H,32,37)(H,34,38)/t16?,20?,22-,23+/m0/s1.
What are the key properties of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide has a molecular weight of 534.55 g/mol, XLogP of 3.73, 6 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-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 156906064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).