methyl N-[2-[acetyl-[5-bromo-2-[(3,5-difluorocyclohexa-2,4-dien-1-yl)methoxy]-3-pyridinyl]amino]ethyl]carbamate

C18H20BrF2N3O4 — CID 70973209

IUPACmethyl N-[2-[acetyl-[5-bromo-2-[(3,5-difluorocyclohexa-2,4-dien-1-yl)methoxy]-3-pyridinyl]amino]ethyl]carbamate
SMILESCOC(=O)NCCN(C(C)=O)c1cc(Br)cnc1OCC1C=C(F)C=C(F)C1
InChIInChI=1S/C18H20BrF2N3O4/c1-11(25)24(4-3-22-18(26)27-2)16-7-13(19)9-23-17(16)28-10-12-5-14(20)8-15(21)6-12/h5,7-9,12H,3-4,6,10H2,1-2H3,(H,22,26)
InChIKeyCFIGZYOSHKFRMC-UHFFFAOYSA-N
MW460.28 g/mol
LogP3.66
Rot. Bonds7

About methyl N-[2-[acetyl-[5-bromo-2-[(3,5-difluorocyclohexa-2,4-dien-1-yl)methoxy]-3-pyridinyl]amino]ethyl]carbamate

methyl N-[2-[acetyl-[5-bromo-2-[(3,5-difluorocyclohexa-2,4-dien-1-yl)methoxy]-3-pyridinyl]amino]ethyl]carbamate (PubChem CID 70973209) has the molecular formula C18H20BrF2N3O4 and a molecular weight of 460.28 g/mol. Its IUPAC name is methyl N-[2-[acetyl-[5-bromo-2-[(3,5-difluorocyclohexa-2,4-dien-1-yl)methoxy]-3-pyridinyl]amino]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[acetyl-[5-bromo-2-[(3,5-difluorocyclohexa-2,4-dien-1-yl)methoxy]-3-pyridinyl]amino]ethyl]carbamate
PubChem CID70973209
Molecular FormulaC18H20BrF2N3O4
Molecular Weight460.28 g/mol
Exact Mass459.06
IUPAC Namemethyl N-[2-[acetyl-[5-bromo-2-[(3,5-difluorocyclohexa-2,4-dien-1-yl)methoxy]-3-pyridinyl]amino]ethyl]carbamate
SMILESCOC(=O)NCCN(C(C)=O)c1cc(Br)cnc1OCC1C=C(F)C=C(F)C1
InChIInChI=1S/C18H20BrF2N3O4/c1-11(25)24(4-3-22-18(26)27-2)16-7-13(19)9-23-17(16)28-10-12-5-14(20)8-15(21)6-12/h5,7-9,12H,3-4,6,10H2,1-2H3,(H,22,26)
InChIKeyCFIGZYOSHKFRMC-UHFFFAOYSA-N
XLogP3.66
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[acetyl-[5-bromo-2-[(3,5-difluorocyclohexa-2,4-dien-1-yl)methoxy]-3-pyridinyl]amino]ethyl]carbamate?
The IUPAC name of methyl N-[2-[acetyl-[5-bromo-2-[(3,5-difluorocyclohexa-2,4-dien-1-yl)methoxy]-3-pyridinyl]amino]ethyl]carbamate (CID 70973209) is methyl N-[2-[acetyl-[5-bromo-2-[(3,5-difluorocyclohexa-2,4-dien-1-yl)methoxy]-3-pyridinyl]amino]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[acetyl-[5-bromo-2-[(3,5-difluorocyclohexa-2,4-dien-1-yl)methoxy]-3-pyridinyl]amino]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[acetyl-[5-bromo-2-[(3,5-difluorocyclohexa-2,4-dien-1-yl)methoxy]-3-pyridinyl]amino]ethyl]carbamate is COC(=O)NCCN(C(C)=O)c1cc(Br)cnc1OCC1C=C(F)C=C(F)C1.
What is the InChIKey of methyl N-[2-[acetyl-[5-bromo-2-[(3,5-difluorocyclohexa-2,4-dien-1-yl)methoxy]-3-pyridinyl]amino]ethyl]carbamate?
The InChIKey is CFIGZYOSHKFRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrF2N3O4/c1-11(25)24(4-3-22-18(26)27-2)16-7-13(19)9-23-17(16)28-10-12-5-14(20)8-15(21)6-12/h5,7-9,12H,3-4,6,10H2,1-2H3,(H,22,26).
What are the key properties of methyl N-[2-[acetyl-[5-bromo-2-[(3,5-difluorocyclohexa-2,4-dien-1-yl)methoxy]-3-pyridinyl]amino]ethyl]carbamate?
methyl N-[2-[acetyl-[5-bromo-2-[(3,5-difluorocyclohexa-2,4-dien-1-yl)methoxy]-3-pyridinyl]amino]ethyl]carbamate has a molecular weight of 460.28 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[acetyl-[5-bromo-2-[(3,5-difluorocyclohexa-2,4-dien-1-yl)methoxy]-3-pyridinyl]amino]ethyl]carbamate is sourced from PubChem (CID 70973209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).