benzylbenzene;methyl N-[2-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate

C37H39FN4O5 — CID 144915293

IUPACbenzylbenzene;methyl N-[2-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)Nc1cccc(F)c1CC[C@@H]1CNC[C@@H](COc2ccc(C#N)cc2)O1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C24H27FN4O5.C13H12/c1-32-24(31)28-14-23(30)29-22-4-2-3-21(25)20(22)10-9-18-12-27-13-19(34-18)15-33-17-7-5-16(11-26)6-8-17;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h2-8,18-19,27H,9-10,12-15H2,1H3,(H,28,31)(H,29,30);1-10H,11H2/t18-,19+;/m1./s1
InChIKeyDZZYRWZLHOVECV-VOMIJIAVSA-N
MW638.74 g/mol
LogP5.64
Rot. Bonds11

About benzylbenzene;methyl N-[2-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate

benzylbenzene;methyl N-[2-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate (PubChem CID 144915293) has the molecular formula C37H39FN4O5 and a molecular weight of 638.74 g/mol. Its IUPAC name is benzylbenzene;methyl N-[2-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzylbenzene;methyl N-[2-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate
PubChem CID144915293
Molecular FormulaC37H39FN4O5
Molecular Weight638.74 g/mol
Exact Mass638.29
IUPAC Namebenzylbenzene;methyl N-[2-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)Nc1cccc(F)c1CC[C@@H]1CNC[C@@H](COc2ccc(C#N)cc2)O1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C24H27FN4O5.C13H12/c1-32-24(31)28-14-23(30)29-22-4-2-3-21(25)20(22)10-9-18-12-27-13-19(34-18)15-33-17-7-5-16(11-26)6-8-17;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h2-8,18-19,27H,9-10,12-15H2,1H3,(H,28,31)(H,29,30);1-10H,11H2/t18-,19+;/m1./s1
InChIKeyDZZYRWZLHOVECV-VOMIJIAVSA-N
XLogP5.64
TPSA121.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.74
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzylbenzene;methyl N-[2-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate?
The IUPAC name of benzylbenzene;methyl N-[2-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate (CID 144915293) is benzylbenzene;methyl N-[2-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzylbenzene;methyl N-[2-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate?
The canonical SMILES for benzylbenzene;methyl N-[2-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate is COC(=O)NCC(=O)Nc1cccc(F)c1CC[C@@H]1CNC[C@@H](COc2ccc(C#N)cc2)O1.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;methyl N-[2-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate?
The InChIKey is DZZYRWZLHOVECV-VOMIJIAVSA-N. The full InChI is InChI=1S/C24H27FN4O5.C13H12/c1-32-24(31)28-14-23(30)29-22-4-2-3-21(25)20(22)10-9-18-12-27-13-19(34-18)15-33-17-7-5-16(11-26)6-8-17;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h2-8,18-19,27H,9-10,12-15H2,1H3,(H,28,31)(H,29,30);1-10H,11H2/t18-,19+;/m1./s1.
What are the key properties of benzylbenzene;methyl N-[2-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate?
benzylbenzene;methyl N-[2-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate has a molecular weight of 638.74 g/mol, XLogP of 5.64, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;methyl N-[2-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 144915293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).