N-[(1S)-1-[4-[(3S,4R)-4-methoxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C21H24F3N3O3 — CID 91668890

IUPACN-[(1S)-1-[4-[(3S,4R)-4-methoxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCO[C@@H]1CN(c2cccc(C(F)(F)F)n2)C[C@@H]1Oc1ccc([C@H](C)NC(C)=O)cc1
InChIInChI=1S/C21H24F3N3O3/c1-13(25-14(2)28)15-7-9-16(10-8-15)30-18-12-27(11-17(18)29-3)20-6-4-5-19(26-20)21(22,23)24/h4-10,13,17-18H,11-12H2,1-3H3,(H,25,28)/t13-,17+,18-/m0/s1
InChIKeyGXHWPDLGBMZDMF-VHSSKADRSA-N
MW423.44 g/mol
LogP3.58
Rot. Bonds6

About N-[(1S)-1-[4-[(3S,4R)-4-methoxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3S,4R)-4-methoxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668890) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3S,4R)-4-methoxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3S,4R)-4-methoxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668890
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC NameN-[(1S)-1-[4-[(3S,4R)-4-methoxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCO[C@@H]1CN(c2cccc(C(F)(F)F)n2)C[C@@H]1Oc1ccc([C@H](C)NC(C)=O)cc1
InChIInChI=1S/C21H24F3N3O3/c1-13(25-14(2)28)15-7-9-16(10-8-15)30-18-12-27(11-17(18)29-3)20-6-4-5-19(26-20)21(22,23)24/h4-10,13,17-18H,11-12H2,1-3H3,(H,25,28)/t13-,17+,18-/m0/s1
InChIKeyGXHWPDLGBMZDMF-VHSSKADRSA-N
XLogP3.58
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3S,4R)-4-methoxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3S,4R)-4-methoxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668890) is N-[(1S)-1-[4-[(3S,4R)-4-methoxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3S,4R)-4-methoxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3S,4R)-4-methoxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CO[C@@H]1CN(c2cccc(C(F)(F)F)n2)C[C@@H]1Oc1ccc([C@H](C)NC(C)=O)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3S,4R)-4-methoxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is GXHWPDLGBMZDMF-VHSSKADRSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-13(25-14(2)28)15-7-9-16(10-8-15)30-18-12-27(11-17(18)29-3)20-6-4-5-19(26-20)21(22,23)24/h4-10,13,17-18H,11-12H2,1-3H3,(H,25,28)/t13-,17+,18-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3S,4R)-4-methoxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3S,4R)-4-methoxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 423.44 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3S,4R)-4-methoxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).