[(1R)-1-(2,5-difluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate

C31H26F3NO4S — CID 118602838

IUPAC[(1R)-1-(2,5-difluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
SMILESCOc1cc(-c2sc(F)cc2NC(=O)O[C@H](C)c2cc(F)ccc2F)ccc1-c1ccc(C2(C(C)=O)CC2)cc1
InChIInChI=1S/C31H26F3NO4S/c1-17(24-15-22(32)9-11-25(24)33)39-30(37)35-26-16-28(34)40-29(26)20-6-10-23(27(14-20)38-3)19-4-7-21(8-5-19)31(12-13-31)18(2)36/h4-11,14-17H,12-13H2,1-3H3,(H,35,37)/t17-/m1/s1
InChIKeyVMJOFHMWIOOTQQ-QGZVFWFLSA-N
MW565.61 g/mol
LogP8.44
Rot. Bonds8

About [(1R)-1-(2,5-difluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate

[(1R)-1-(2,5-difluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate (PubChem CID 118602838) has the molecular formula C31H26F3NO4S and a molecular weight of 565.61 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
PubChem CID118602838
Molecular FormulaC31H26F3NO4S
Molecular Weight565.61 g/mol
Exact Mass565.15
IUPAC Name[(1R)-1-(2,5-difluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
SMILESCOc1cc(-c2sc(F)cc2NC(=O)O[C@H](C)c2cc(F)ccc2F)ccc1-c1ccc(C2(C(C)=O)CC2)cc1
InChIInChI=1S/C31H26F3NO4S/c1-17(24-15-22(32)9-11-25(24)33)39-30(37)35-26-16-28(34)40-29(26)20-6-10-23(27(14-20)38-3)19-4-7-21(8-5-19)31(12-13-31)18(2)36/h4-11,14-17H,12-13H2,1-3H3,(H,35,37)/t17-/m1/s1
InChIKeyVMJOFHMWIOOTQQ-QGZVFWFLSA-N
XLogP8.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.61
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate?
The IUPAC name of [(1R)-1-(2,5-difluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate (CID 118602838) is [(1R)-1-(2,5-difluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2,5-difluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate?
The canonical SMILES for [(1R)-1-(2,5-difluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate is COc1cc(-c2sc(F)cc2NC(=O)O[C@H](C)c2cc(F)ccc2F)ccc1-c1ccc(C2(C(C)=O)CC2)cc1.
What is the InChIKey of [(1R)-1-(2,5-difluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate?
The InChIKey is VMJOFHMWIOOTQQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C31H26F3NO4S/c1-17(24-15-22(32)9-11-25(24)33)39-30(37)35-26-16-28(34)40-29(26)20-6-10-23(27(14-20)38-3)19-4-7-21(8-5-19)31(12-13-31)18(2)36/h4-11,14-17H,12-13H2,1-3H3,(H,35,37)/t17-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate?
[(1R)-1-(2,5-difluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate has a molecular weight of 565.61 g/mol, XLogP of 8.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate is sourced from PubChem (CID 118602838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).