[(1R,2S)-1-tert-butyl-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] carbamate

C28H28F3NO3 — CID 70945001

IUPAC[(1R,2S)-1-tert-butyl-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] carbamate
SMILESCC(C)(C)[C@@]1(OC(N)=O)C[C@H]1c1ccc(OCc2ccccc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H28F3NO3/c1-26(2,3)27(35-25(32)33)16-23(27)20-11-14-24(34-17-18-7-5-4-6-8-18)22(15-20)19-9-12-21(13-10-19)28(29,30)31/h4-15,23H,16-17H2,1-3H3,(H2,32,33)/t23-,27+/m0/s1
InChIKeyJIIUIKUMELWLGA-WNCULLNHSA-N
MW483.53 g/mol
LogP7.32
Rot. Bonds6

About [(1R,2S)-1-tert-butyl-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] carbamate

[(1R,2S)-1-tert-butyl-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] carbamate (PubChem CID 70945001) has the molecular formula C28H28F3NO3 and a molecular weight of 483.53 g/mol. Its IUPAC name is [(1R,2S)-1-tert-butyl-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] carbamate.

Molecular Properties

Compound Name[(1R,2S)-1-tert-butyl-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] carbamate
PubChem CID70945001
Molecular FormulaC28H28F3NO3
Molecular Weight483.53 g/mol
Exact Mass483.20
IUPAC Name[(1R,2S)-1-tert-butyl-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] carbamate
SMILESCC(C)(C)[C@@]1(OC(N)=O)C[C@H]1c1ccc(OCc2ccccc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H28F3NO3/c1-26(2,3)27(35-25(32)33)16-23(27)20-11-14-24(34-17-18-7-5-4-6-8-18)22(15-20)19-9-12-21(13-10-19)28(29,30)31/h4-15,23H,16-17H2,1-3H3,(H2,32,33)/t23-,27+/m0/s1
InChIKeyJIIUIKUMELWLGA-WNCULLNHSA-N
XLogP7.32
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-tert-butyl-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] carbamate?
The IUPAC name of [(1R,2S)-1-tert-butyl-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] carbamate (CID 70945001) is [(1R,2S)-1-tert-butyl-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] carbamate.
What is the SMILES notation for [(1R,2S)-1-tert-butyl-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] carbamate?
The canonical SMILES for [(1R,2S)-1-tert-butyl-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] carbamate is CC(C)(C)[C@@]1(OC(N)=O)C[C@H]1c1ccc(OCc2ccccc2)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of [(1R,2S)-1-tert-butyl-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] carbamate?
The InChIKey is JIIUIKUMELWLGA-WNCULLNHSA-N. The full InChI is InChI=1S/C28H28F3NO3/c1-26(2,3)27(35-25(32)33)16-23(27)20-11-14-24(34-17-18-7-5-4-6-8-18)22(15-20)19-9-12-21(13-10-19)28(29,30)31/h4-15,23H,16-17H2,1-3H3,(H2,32,33)/t23-,27+/m0/s1.
What are the key properties of [(1R,2S)-1-tert-butyl-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] carbamate?
[(1R,2S)-1-tert-butyl-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] carbamate has a molecular weight of 483.53 g/mol, XLogP of 7.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-tert-butyl-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] carbamate is sourced from PubChem (CID 70945001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).