tert-butyl 2-[3-[(1S,2S)-2-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]phenoxy]acetate

C25H29F3N2O5 — CID 67291944

IUPACtert-butyl 2-[3-[(1S,2S)-2-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]phenoxy]acetate
SMILESC[C@@H](NC(=O)[C@H]1C[C@@H]1c1cccc(OCC(=O)OC(C)(C)C)c1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C25H29F3N2O5/c1-15(21-9-8-18(12-29-21)34-14-25(26,27)28)30-23(32)20-11-19(20)16-6-5-7-17(10-16)33-13-22(31)35-24(2,3)4/h5-10,12,15,19-20H,11,13-14H2,1-4H3,(H,30,32)/t15-,19-,20+/m1/s1
InChIKeyDQZIXSIRZGGALD-YSGRDPCXSA-N
MW494.51 g/mol
LogP4.72
Rot. Bonds9

About tert-butyl 2-[3-[(1S,2S)-2-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]phenoxy]acetate

tert-butyl 2-[3-[(1S,2S)-2-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]phenoxy]acetate (PubChem CID 67291944) has the molecular formula C25H29F3N2O5 and a molecular weight of 494.51 g/mol. Its IUPAC name is tert-butyl 2-[3-[(1S,2S)-2-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(1S,2S)-2-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]phenoxy]acetate
PubChem CID67291944
Molecular FormulaC25H29F3N2O5
Molecular Weight494.51 g/mol
Exact Mass494.20
IUPAC Nametert-butyl 2-[3-[(1S,2S)-2-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]phenoxy]acetate
SMILESC[C@@H](NC(=O)[C@H]1C[C@@H]1c1cccc(OCC(=O)OC(C)(C)C)c1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C25H29F3N2O5/c1-15(21-9-8-18(12-29-21)34-14-25(26,27)28)30-23(32)20-11-19(20)16-6-5-7-17(10-16)33-13-22(31)35-24(2,3)4/h5-10,12,15,19-20H,11,13-14H2,1-4H3,(H,30,32)/t15-,19-,20+/m1/s1
InChIKeyDQZIXSIRZGGALD-YSGRDPCXSA-N
XLogP4.72
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[3-[(1S,2S)-2-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]phenoxy]acetate with MolForge

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Related Compounds

(2S)-2-phenyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]cyclopropane-1-carboxamide
CID 163938857
trans-(1S,2S)-2-phenyl-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]cyclopropane-1-carboxamide
CID 146460797
trans-(1S,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]cyclopropane-1-carboxamide
CID 146460835
N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[3-(trifluoromethoxy)phenoxy]acetamide
CID 87342477
2-(4-phenoxyphenoxy)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 67290582
trans-(1R,2R)-2-(4-methoxy-3-methylphenyl)-N-[1-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethyl]cyclopropane-1-carboxamide
CID 146460843
2-(3,5-dimethylphenoxy)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 67290853
cis-(1R,2R)-2-(indol-1-ylmethyl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]cyclopropane-1-carboxamide
CID 146275063
2-chloro-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 118497793
4-phenoxy-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]benzamide
CID 67290329
N-[1-(5-methyl-2-pyridinyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 78034984
(E)-3-(1H-indol-3-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide;trans-(1R,2R)-N-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 160995036

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(1S,2S)-2-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[(1S,2S)-2-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]phenoxy]acetate (CID 67291944) is tert-butyl 2-[3-[(1S,2S)-2-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[(1S,2S)-2-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[(1S,2S)-2-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]phenoxy]acetate is C[C@@H](NC(=O)[C@H]1C[C@@H]1c1cccc(OCC(=O)OC(C)(C)C)c1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of tert-butyl 2-[3-[(1S,2S)-2-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]phenoxy]acetate?
The InChIKey is DQZIXSIRZGGALD-YSGRDPCXSA-N. The full InChI is InChI=1S/C25H29F3N2O5/c1-15(21-9-8-18(12-29-21)34-14-25(26,27)28)30-23(32)20-11-19(20)16-6-5-7-17(10-16)33-13-22(31)35-24(2,3)4/h5-10,12,15,19-20H,11,13-14H2,1-4H3,(H,30,32)/t15-,19-,20+/m1/s1.
What are the key properties of tert-butyl 2-[3-[(1S,2S)-2-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]phenoxy]acetate?
tert-butyl 2-[3-[(1S,2S)-2-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]phenoxy]acetate has a molecular weight of 494.51 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(1S,2S)-2-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]phenoxy]acetate is sourced from PubChem (CID 67291944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).