tert-butyl N-[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]carbamate

C20H21F3N2O2 — CID 90395361

IUPACtert-butyl N-[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H]1c1ccc(-c2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C20H21F3N2O2/c1-19(2,3)27-18(26)25-17-10-15(17)13-7-8-16(24-11-13)12-5-4-6-14(9-12)20(21,22)23/h4-9,11,15,17H,10H2,1-3H3,(H,25,26)/t15-,17+/m1/s1
InChIKeyPNOBKPKIFHJYLU-WBVHZDCISA-N
MW378.39 g/mol
LogP5.15
Rot. Bonds3

About tert-butyl N-[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]carbamate

tert-butyl N-[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]carbamate (PubChem CID 90395361) has the molecular formula C20H21F3N2O2 and a molecular weight of 378.39 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]carbamate
PubChem CID90395361
Molecular FormulaC20H21F3N2O2
Molecular Weight378.39 g/mol
Exact Mass378.16
IUPAC Nametert-butyl N-[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H]1c1ccc(-c2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C20H21F3N2O2/c1-19(2,3)27-18(26)25-17-10-15(17)13-7-8-16(24-11-13)12-5-4-6-14(9-12)20(21,22)23/h4-9,11,15,17H,10H2,1-3H3,(H,25,26)/t15-,17+/m1/s1
InChIKeyPNOBKPKIFHJYLU-WBVHZDCISA-N
XLogP5.15
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.39
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate
CID 131741096
tert-butyl N-[2-(4-phenylphenyl)cyclopropyl]carbamate
CID 76800958
azane;N-(pyrimidin-5-ylmethyl)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine
CID 174863958
tert-butyl N-(2-pyridin-3-ylcyclopropyl)carbamate
CID 78057434
tert-butyl N-[(1R,2S)-2-(4-aminophenyl)cyclopropyl]carbamate
CID 86673140
tert-butyl N-[2-[[3-(trifluoromethyl)phenyl]methylamino]cyclopropyl]carbamate
CID 107238059
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
CID 76555314
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
tert-butyl N-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamate
CID 141045838
tert-butyl N-[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]carbamate
CID 86708265
tert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate
CID 172878388

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]carbamate (CID 90395361) is tert-butyl N-[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H]1c1ccc(-c2cccc(C(F)(F)F)c2)nc1.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]carbamate?
The InChIKey is PNOBKPKIFHJYLU-WBVHZDCISA-N. The full InChI is InChI=1S/C20H21F3N2O2/c1-19(2,3)27-18(26)25-17-10-15(17)13-7-8-16(24-11-13)12-5-4-6-14(9-12)20(21,22)23/h4-9,11,15,17H,10H2,1-3H3,(H,25,26)/t15-,17+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]carbamate?
tert-butyl N-[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]carbamate has a molecular weight of 378.39 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]carbamate is sourced from PubChem (CID 90395361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).