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

C30H25F2NO3S — CID 118602805

IUPAC[(1R)-1-(4-fluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate
SMILESCC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NC(=O)O[C@H](C)c4ccc(F)cc4)cc3)cc2)CC1
InChIInChI=1S/C30H25F2NO3S/c1-18(20-9-13-25(31)14-10-20)36-29(35)33-26-17-27(32)37-28(26)23-5-3-21(4-6-23)22-7-11-24(12-8-22)30(15-16-30)19(2)34/h3-14,17-18H,15-16H2,1-2H3,(H,33,35)/t18-/m1/s1
InChIKeyNROCTLNLOXJUOJ-GOSISDBHSA-N
MW517.60 g/mol
LogP8.29
Rot. Bonds7

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

[(1R)-1-(4-fluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate (PubChem CID 118602805) has the molecular formula C30H25F2NO3S and a molecular weight of 517.60 g/mol. Its IUPAC name is [(1R)-1-(4-fluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(4-fluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate
PubChem CID118602805
Molecular FormulaC30H25F2NO3S
Molecular Weight517.60 g/mol
Exact Mass517.15
IUPAC Name[(1R)-1-(4-fluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate
SMILESCC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NC(=O)O[C@H](C)c4ccc(F)cc4)cc3)cc2)CC1
InChIInChI=1S/C30H25F2NO3S/c1-18(20-9-13-25(31)14-10-20)36-29(35)33-26-17-27(32)37-28(26)23-5-3-21(4-6-23)22-7-11-24(12-8-22)30(15-16-30)19(2)34/h3-14,17-18H,15-16H2,1-2H3,(H,33,35)/t18-/m1/s1
InChIKeyNROCTLNLOXJUOJ-GOSISDBHSA-N
XLogP8.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylthiophen-3-yl)ethyl N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate
CID 118602853
ethyl 1-[4-[4-[3-[1-(4-chlorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 118480414
[(1R)-1-(2,5-difluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
CID 118602838
ethyl 1-[4-[4-[3-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 118480388
[(1R)-1-(2-methylphenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
CID 118602836
[(1R)-1-(4-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate
CID 118602819
ethyl 1-[4-[4-[5-fluoro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
CID 118480550
1-[4-[4-[5-fluoro-3-[1-(5-fluoro-2-methylphenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
CID 118480392
1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 118480375
ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-nitrophenyl]phenyl]cyclopropane-1-carboxylate
CID 118480555
1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
CID 76683474
1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-4-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 76685046

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate?
The IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate (CID 118602805) is [(1R)-1-(4-fluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate.
What is the SMILES notation for [(1R)-1-(4-fluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate?
The canonical SMILES for [(1R)-1-(4-fluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate is CC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NC(=O)O[C@H](C)c4ccc(F)cc4)cc3)cc2)CC1.
What is the InChIKey of [(1R)-1-(4-fluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate?
The InChIKey is NROCTLNLOXJUOJ-GOSISDBHSA-N. The full InChI is InChI=1S/C30H25F2NO3S/c1-18(20-9-13-25(31)14-10-20)36-29(35)33-26-17-27(32)37-28(26)23-5-3-21(4-6-23)22-7-11-24(12-8-22)30(15-16-30)19(2)34/h3-14,17-18H,15-16H2,1-2H3,(H,33,35)/t18-/m1/s1.
What are the key properties of [(1R)-1-(4-fluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate?
[(1R)-1-(4-fluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate has a molecular weight of 517.60 g/mol, XLogP of 8.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-fluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate is sourced from PubChem (CID 118602805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).