1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid

C30H24F3NO5S — CID 76683485

IUPAC1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(-c2sc(F)cc2NC(=O)O[C@H](C)c2ccc(F)c(F)c2)ccc1-c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C30H24F3NO5S/c1-16(18-6-10-22(31)23(32)13-18)39-29(37)34-24-15-26(33)40-27(24)19-5-9-21(25(14-19)38-2)17-3-7-20(8-4-17)30(11-12-30)28(35)36/h3-10,13-16H,11-12H2,1-2H3,(H,34,37)(H,35,36)/t16-/m1/s1
InChIKeyIMOWSYHTCAKQPY-MRXNPFEDSA-N
MW567.59 g/mol
LogP7.93
Rot. Bonds8

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

1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 76683485) has the molecular formula C30H24F3NO5S and a molecular weight of 567.59 g/mol. Its IUPAC name is 1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID76683485
Molecular FormulaC30H24F3NO5S
Molecular Weight567.59 g/mol
Exact Mass567.13
IUPAC Name1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(-c2sc(F)cc2NC(=O)O[C@H](C)c2ccc(F)c(F)c2)ccc1-c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C30H24F3NO5S/c1-16(18-6-10-22(31)23(32)13-18)39-29(37)34-24-15-26(33)40-27(24)19-5-9-21(25(14-19)38-2)17-3-7-20(8-4-17)30(11-12-30)28(35)36/h3-10,13-16H,11-12H2,1-2H3,(H,34,37)(H,35,36)/t16-/m1/s1
InChIKeyIMOWSYHTCAKQPY-MRXNPFEDSA-N
XLogP7.93
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.59
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid (CID 76683485) is 1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid is COc1cc(-c2sc(F)cc2NC(=O)O[C@H](C)c2ccc(F)c(F)c2)ccc1-c1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is IMOWSYHTCAKQPY-MRXNPFEDSA-N. The full InChI is InChI=1S/C30H24F3NO5S/c1-16(18-6-10-22(31)23(32)13-18)39-29(37)34-24-15-26(33)40-27(24)19-5-9-21(25(14-19)38-2)17-3-7-20(8-4-17)30(11-12-30)28(35)36/h3-10,13-16H,11-12H2,1-2H3,(H,34,37)(H,35,36)/t16-/m1/s1.
What are the key properties of 1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 567.59 g/mol, XLogP of 7.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 76683485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).