trans-(1R,2R)-2-(1,3-benzoxazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide

C18H16F3N3O3S — CID 135377728

IUPACtrans-(1R,2R)-2-(1,3-benzoxazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1C[C@H]1c1nc2ccccc2o1)c1cnc(OCC(F)(F)F)s1
InChIInChI=1S/C18H16F3N3O3S/c1-9(14-7-22-17(28-14)26-8-18(19,20)21)23-15(25)10-6-11(10)16-24-12-4-2-3-5-13(12)27-16/h2-5,7,9-11H,6,8H2,1H3,(H,23,25)/t9-,10-,11-/m1/s1
InChIKeyBCGUHKNYGIRSMV-GMTAPVOTSA-N
MW411.41 g/mol
LogP4.21
Rot. Bonds6

About trans-(1R,2R)-2-(1,3-benzoxazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-(1,3-benzoxazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide (PubChem CID 135377728) has the molecular formula C18H16F3N3O3S and a molecular weight of 411.41 g/mol. Its IUPAC name is trans-(1R,2R)-2-(1,3-benzoxazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(1,3-benzoxazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide
PubChem CID135377728
Molecular FormulaC18H16F3N3O3S
Molecular Weight411.41 g/mol
Exact Mass411.09
IUPAC Nametrans-(1R,2R)-2-(1,3-benzoxazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1C[C@H]1c1nc2ccccc2o1)c1cnc(OCC(F)(F)F)s1
InChIInChI=1S/C18H16F3N3O3S/c1-9(14-7-22-17(28-14)26-8-18(19,20)21)23-15(25)10-6-11(10)16-24-12-4-2-3-5-13(12)27-16/h2-5,7,9-11H,6,8H2,1H3,(H,23,25)/t9-,10-,11-/m1/s1
InChIKeyBCGUHKNYGIRSMV-GMTAPVOTSA-N
XLogP4.21
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

trans-(1R,2R)-2-(1-methylindol-3-yl)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide
CID 135377596
2-(1-methylbenzimidazol-2-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]cyclopropane-1-carboxamide
CID 130245175
trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[1-[4-methyl-2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide
CID 135377453
N-[(1R)-1-(2-ethoxy-1,3-thiazol-5-yl)ethyl]-2-(1-methylindol-3-yl)cyclopropane-1-carboxamide
CID 159212917
2-(1H-imidazo[4,5-b]pyridin-2-yl)-N-[1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]cyclopropane-1-carboxamide
CID 130244798
(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-(1R,2R)-2-(1-methylbenzimidazol-2-yl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]cyclopropane-1-carboxamide
CID 146275053
2-(6-chloro-1H-benzimidazol-2-yl)-N-[1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]cyclopropane-1-carboxamide
CID 130245846
N-[1-(1,3-benzoxazol-2-yl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 110278979
trans-(1S,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]cyclopropane-1-carboxamide
CID 146460835
1-(1H-benzimidazol-2-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide
CID 135377823

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(1,3-benzoxazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(1,3-benzoxazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide (CID 135377728) is trans-(1R,2R)-2-(1,3-benzoxazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(1,3-benzoxazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(1,3-benzoxazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide is C[C@@H](NC(=O)[C@@H]1C[C@H]1c1nc2ccccc2o1)c1cnc(OCC(F)(F)F)s1.
What is the InChIKey of trans-(1R,2R)-2-(1,3-benzoxazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide?
The InChIKey is BCGUHKNYGIRSMV-GMTAPVOTSA-N. The full InChI is InChI=1S/C18H16F3N3O3S/c1-9(14-7-22-17(28-14)26-8-18(19,20)21)23-15(25)10-6-11(10)16-24-12-4-2-3-5-13(12)27-16/h2-5,7,9-11H,6,8H2,1H3,(H,23,25)/t9-,10-,11-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(1,3-benzoxazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(1,3-benzoxazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide has a molecular weight of 411.41 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(1,3-benzoxazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 135377728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).