N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C20H21ClF3N3O2 — CID 91668889

IUPACN-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(Cl)c(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C20H21ClF3N3O2/c1-12(25-13(2)28)14-3-5-15(6-4-14)29-16-9-10-27(11-16)18-8-7-17(21)19(26-18)20(22,23)24/h3-8,12,16H,9-11H2,1-2H3,(H,25,28)/t12-,16+/m0/s1
InChIKeyMWHGBJVUJKMDMB-BLLLJJGKSA-N
MW427.85 g/mol
LogP4.61
Rot. Bonds5

About N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668889) has the molecular formula C20H21ClF3N3O2 and a molecular weight of 427.85 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668889
Molecular FormulaC20H21ClF3N3O2
Molecular Weight427.85 g/mol
Exact Mass427.13
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(Cl)c(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C20H21ClF3N3O2/c1-12(25-13(2)28)14-3-5-15(6-4-14)29-16-9-10-27(11-16)18-8-7-17(21)19(26-18)20(22,23)24/h3-8,12,16H,9-11H2,1-2H3,(H,25,28)/t12-,16+/m0/s1
InChIKeyMWHGBJVUJKMDMB-BLLLJJGKSA-N
XLogP4.61
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668889) is N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(Cl)c(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is MWHGBJVUJKMDMB-BLLLJJGKSA-N. The full InChI is InChI=1S/C20H21ClF3N3O2/c1-12(25-13(2)28)14-3-5-15(6-4-14)29-16-9-10-27(11-16)18-8-7-17(21)19(26-18)20(22,23)24/h3-8,12,16H,9-11H2,1-2H3,(H,25,28)/t12-,16+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 427.85 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).