5-chloro-2-[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole

C19H16ClF3N2O — CID 51137047

IUPAC5-chloro-2-[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole
SMILESFC(F)(F)c1ccc(CN2CC[C@H](c3nc4cc(Cl)ccc4o3)C2)cc1
InChIInChI=1S/C19H16ClF3N2O/c20-15-5-6-17-16(9-15)24-18(26-17)13-7-8-25(11-13)10-12-1-3-14(4-2-12)19(21,22)23/h1-6,9,13H,7-8,10-11H2/t13-/m0/s1
InChIKeyWGCYRBJGVGETDC-ZDUSSCGKSA-N
MW380.80 g/mol
LogP5.49
Rot. Bonds3

About 5-chloro-2-[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole

5-chloro-2-[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole (PubChem CID 51137047) has the molecular formula C19H16ClF3N2O and a molecular weight of 380.80 g/mol. Its IUPAC name is 5-chloro-2-[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole
PubChem CID51137047
Molecular FormulaC19H16ClF3N2O
Molecular Weight380.80 g/mol
Exact Mass380.09
IUPAC Name5-chloro-2-[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole
SMILESFC(F)(F)c1ccc(CN2CC[C@H](c3nc4cc(Cl)ccc4o3)C2)cc1
InChIInChI=1S/C19H16ClF3N2O/c20-15-5-6-17-16(9-15)24-18(26-17)13-7-8-25(11-13)10-12-1-3-14(4-2-12)19(21,22)23/h1-6,9,13H,7-8,10-11H2/t13-/m0/s1
InChIKeyWGCYRBJGVGETDC-ZDUSSCGKSA-N
XLogP5.49
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.80
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole (CID 51137047) is 5-chloro-2-[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole is FC(F)(F)c1ccc(CN2CC[C@H](c3nc4cc(Cl)ccc4o3)C2)cc1.
What is the InChIKey of 5-chloro-2-[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole?
The InChIKey is WGCYRBJGVGETDC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16ClF3N2O/c20-15-5-6-17-16(9-15)24-18(26-17)13-7-8-25(11-13)10-12-1-3-14(4-2-12)19(21,22)23/h1-6,9,13H,7-8,10-11H2/t13-/m0/s1.
What are the key properties of 5-chloro-2-[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole?
5-chloro-2-[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole has a molecular weight of 380.80 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 51137047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).