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

C31H39FN4O4 — CID 156906062

IUPACN-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxycyclopentyl)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]2C2(O)CCCC2)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C31H39FN4O4/c1-19-14-23(9-8-21(19)16-24-15-20(2)34-35-30(24)39)29(38)33-18-28(37)36-26(22-6-5-7-25(32)17-22)10-11-27(36)31(40)12-3-4-13-31/h5-9,14,17,20,24,26-27,34,40H,3-4,10-13,15-16,18H2,1-2H3,(H,33,38)(H,35,39)/t20?,24?,26-,27+/m0/s1
InChIKeyWIASPVOMVOKXBH-OJPPFFBDSA-N
MW550.68 g/mol
LogP3.47
Rot. Bonds7

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

N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxycyclopentyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (PubChem CID 156906062) has the molecular formula C31H39FN4O4 and a molecular weight of 550.68 g/mol. Its IUPAC name is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxycyclopentyl)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-(1-hydroxycyclopentyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
PubChem CID156906062
Molecular FormulaC31H39FN4O4
Molecular Weight550.68 g/mol
Exact Mass550.30
IUPAC NameN-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxycyclopentyl)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]2C2(O)CCCC2)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C31H39FN4O4/c1-19-14-23(9-8-21(19)16-24-15-20(2)34-35-30(24)39)29(38)33-18-28(37)36-26(22-6-5-7-25(32)17-22)10-11-27(36)31(40)12-3-4-13-31/h5-9,14,17,20,24,26-27,34,40H,3-4,10-13,15-16,18H2,1-2H3,(H,33,38)(H,35,39)/t20?,24?,26-,27+/m0/s1
InChIKeyWIASPVOMVOKXBH-OJPPFFBDSA-N
XLogP3.47
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

US10995084, Ex. No. 1A-1
CID 156906023
US10995084, Ex. No. 1A-2
CID 156906024
US10995084, Ex. No. 2A-1
CID 156906026
US10995084, Ex. No. 2B-3
CID 156906032
US10995084, Ex. No. 2B-4
CID 156906033
US10995084, Ex. No. 3A-4
CID 156906055
US10995084, Ex. No. 3A-6
CID 156906057
US10995084, Ex. No. 3A-7
CID 156906058
US10995084, Ex. No. 3A-9
CID 156906060
US10995084, Ex. No. 3A-13
CID 156906064
US10995084, Ex. No. 3A-15
CID 156906066
US10995084, Ex. No. 3A-17
CID 156906068

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxycyclopentyl)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-(1-hydroxycyclopentyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (CID 156906062) is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxycyclopentyl)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-(1-hydroxycyclopentyl)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-(1-hydroxycyclopentyl)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]2C2(O)CCCC2)ccc1CC1CC(C)NNC1=O.
What is the InChIKey of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxycyclopentyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The InChIKey is WIASPVOMVOKXBH-OJPPFFBDSA-N. The full InChI is InChI=1S/C31H39FN4O4/c1-19-14-23(9-8-21(19)16-24-15-20(2)34-35-30(24)39)29(38)33-18-28(37)36-26(22-6-5-7-25(32)17-22)10-11-27(36)31(40)12-3-4-13-31/h5-9,14,17,20,24,26-27,34,40H,3-4,10-13,15-16,18H2,1-2H3,(H,33,38)(H,35,39)/t20?,24?,26-,27+/m0/s1.
What are the key properties of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxycyclopentyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxycyclopentyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide has a molecular weight of 550.68 g/mol, XLogP of 3.47, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxycyclopentyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 156906062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).