ethyl 1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C31H26F3NO4S — CID 118480355

IUPACethyl 1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NC(=O)O[C@H](C)c4ccc(F)c(F)c4)cc3)cc2)CC1
InChIInChI=1S/C31H26F3NO4S/c1-3-38-29(36)31(14-15-31)23-11-8-20(9-12-23)19-4-6-21(7-5-19)28-26(17-27(34)40-28)35-30(37)39-18(2)22-10-13-24(32)25(33)16-22/h4-13,16-18H,3,14-15H2,1-2H3,(H,35,37)/t18-/m1/s1
InChIKeyGPKAMHLWMMKRNW-GOSISDBHSA-N
MW565.61 g/mol
LogP8.40
Rot. Bonds8

About ethyl 1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 118480355) has the molecular formula C31H26F3NO4S and a molecular weight of 565.61 g/mol. Its IUPAC name is ethyl 1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID118480355
Molecular FormulaC31H26F3NO4S
Molecular Weight565.61 g/mol
Exact Mass565.15
IUPAC Nameethyl 1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NC(=O)O[C@H](C)c4ccc(F)c(F)c4)cc3)cc2)CC1
InChIInChI=1S/C31H26F3NO4S/c1-3-38-29(36)31(14-15-31)23-11-8-20(9-12-23)19-4-6-21(7-5-19)28-26(17-27(34)40-28)35-30(37)39-18(2)22-10-13-24(32)25(33)16-22/h4-13,16-18H,3,14-15H2,1-2H3,(H,35,37)/t18-/m1/s1
InChIKeyGPKAMHLWMMKRNW-GOSISDBHSA-N
XLogP8.40
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 ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 118480355) is ethyl 1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NC(=O)O[C@H](C)c4ccc(F)c(F)c4)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is GPKAMHLWMMKRNW-GOSISDBHSA-N. The full InChI is InChI=1S/C31H26F3NO4S/c1-3-38-29(36)31(14-15-31)23-11-8-20(9-12-23)19-4-6-21(7-5-19)28-26(17-27(34)40-28)35-30(37)39-18(2)22-10-13-24(32)25(33)16-22/h4-13,16-18H,3,14-15H2,1-2H3,(H,35,37)/t18-/m1/s1.
What are the key properties of ethyl 1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 565.61 g/mol, XLogP of 8.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118480355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).