N-[(1S)-1-[4-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C19H21F3N4O2 — CID 91824939

IUPACN-[(1S)-1-[4-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C19H21F3N4O2/c1-12(24-13(2)27)14-3-5-15(6-4-14)28-16-8-10-26(11-16)18-23-9-7-17(25-18)19(20,21)22/h3-7,9,12,16H,8,10-11H2,1-2H3,(H,24,27)/t12-,16+/m0/s1
InChIKeyOJRJRZZBAIQQGH-BLLLJJGKSA-N
MW394.40 g/mol
LogP3.35
Rot. Bonds5

About N-[(1S)-1-[4-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91824939) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91824939
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C19H21F3N4O2/c1-12(24-13(2)27)14-3-5-15(6-4-14)28-16-8-10-26(11-16)18-23-9-7-17(25-18)19(20,21)22/h3-7,9,12,16H,8,10-11H2,1-2H3,(H,24,27)/t12-,16+/m0/s1
InChIKeyOJRJRZZBAIQQGH-BLLLJJGKSA-N
XLogP3.35
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.35
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-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91824939) is N-[(1S)-1-[4-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nccc(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is OJRJRZZBAIQQGH-BLLLJJGKSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-12(24-13(2)27)14-3-5-15(6-4-14)28-16-8-10-26(11-16)18-23-9-7-17(25-18)19(20,21)22/h3-7,9,12,16H,8,10-11H2,1-2H3,(H,24,27)/t12-,16+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 394.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91824939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).