N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide

C23H19F6N3O3 — CID 42610198

IUPACN-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc(Oc2cc(C(F)(F)F)ccn2)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C23H19F6N3O3/c1-14(19-7-6-18(12-31-19)34-13-22(24,25)26)32-20(33)10-15-2-4-17(5-3-15)35-21-11-16(8-9-30-21)23(27,28)29/h2-9,11-12,14H,10,13H2,1H3,(H,32,33)/t14-/m1/s1
InChIKeyOWTPTPKDWUXWQW-CQSZACIVSA-N
MW499.41 g/mol
LogP5.65
Rot. Bonds8

About N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide

N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide (PubChem CID 42610198) has the molecular formula C23H19F6N3O3 and a molecular weight of 499.41 g/mol. Its IUPAC name is N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide
PubChem CID42610198
Molecular FormulaC23H19F6N3O3
Molecular Weight499.41 g/mol
Exact Mass499.13
IUPAC NameN-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc(Oc2cc(C(F)(F)F)ccn2)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C23H19F6N3O3/c1-14(19-7-6-18(12-31-19)34-13-22(24,25)26)32-20(33)10-15-2-4-17(5-3-15)35-21-11-16(8-9-30-21)23(27,28)29/h2-9,11-12,14H,10,13H2,1H3,(H,32,33)/t14-/m1/s1
InChIKeyOWTPTPKDWUXWQW-CQSZACIVSA-N
XLogP5.65
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.41
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide?
The IUPAC name of N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide (CID 42610198) is N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide.
What is the SMILES notation for N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide?
The canonical SMILES for N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide is C[C@@H](NC(=O)Cc1ccc(Oc2cc(C(F)(F)F)ccn2)cc1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide?
The InChIKey is OWTPTPKDWUXWQW-CQSZACIVSA-N. The full InChI is InChI=1S/C23H19F6N3O3/c1-14(19-7-6-18(12-31-19)34-13-22(24,25)26)32-20(33)10-15-2-4-17(5-3-15)35-21-11-16(8-9-30-21)23(27,28)29/h2-9,11-12,14H,10,13H2,1H3,(H,32,33)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide?
N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide has a molecular weight of 499.41 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide is sourced from PubChem (CID 42610198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).