N-[[(1R,2S)-2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide

C22H25F3N2O3 — CID 163409960

IUPACN-[[(1R,2S)-2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide
SMILESO=C(NC[C@@H]1CCCC[C@H]1CCOc1cccnc1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H25F3N2O3/c23-22(24,25)30-19-8-3-7-17(13-19)21(28)27-14-18-6-2-1-5-16(18)10-12-29-20-9-4-11-26-15-20/h3-4,7-9,11,13,15-16,18H,1-2,5-6,10,12,14H2,(H,27,28)/t16-,18-/m0/s1
InChIKeyIERBKCIYEFEAOR-WMZOPIPTSA-N
MW422.45 g/mol
LogP4.99
Rot. Bonds8

About N-[[(1R,2S)-2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide

N-[[(1R,2S)-2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide (PubChem CID 163409960) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is N-[[(1R,2S)-2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[(1R,2S)-2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide
PubChem CID163409960
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC NameN-[[(1R,2S)-2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide
SMILESO=C(NC[C@@H]1CCCC[C@H]1CCOc1cccnc1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H25F3N2O3/c23-22(24,25)30-19-8-3-7-17(13-19)21(28)27-14-18-6-2-1-5-16(18)10-12-29-20-9-4-11-26-15-20/h3-4,7-9,11,13,15-16,18H,1-2,5-6,10,12,14H2,(H,27,28)/t16-,18-/m0/s1
InChIKeyIERBKCIYEFEAOR-WMZOPIPTSA-N
XLogP4.99
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S)-2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[[(1R,2S)-2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide (CID 163409960) is N-[[(1R,2S)-2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[[(1R,2S)-2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[[(1R,2S)-2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide is O=C(NC[C@@H]1CCCC[C@H]1CCOc1cccnc1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[[(1R,2S)-2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is IERBKCIYEFEAOR-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H25F3N2O3/c23-22(24,25)30-19-8-3-7-17(13-19)21(28)27-14-18-6-2-1-5-16(18)10-12-29-20-9-4-11-26-15-20/h3-4,7-9,11,13,15-16,18H,1-2,5-6,10,12,14H2,(H,27,28)/t16-,18-/m0/s1.
What are the key properties of N-[[(1R,2S)-2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide?
N-[[(1R,2S)-2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 422.45 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S)-2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 163409960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).