(4S)-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

C21H22F5NO3 — CID 58255191

IUPAC(4S)-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC[C@@H](CC(=O)C(F)(F)c1ccc(C(C)(C)O)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C21H22F5NO3/c1-13(17-9-8-16(11-27-17)30-12-20(22,23)24)10-18(28)21(25,26)15-6-4-14(5-7-15)19(2,3)29/h4-9,11,13,29H,10,12H2,1-3H3/t13-/m0/s1
InChIKeyKPBMEMFWZXIFCN-ZDUSSCGKSA-N
MW431.40 g/mol
LogP5.10
Rot. Bonds8

About (4S)-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

(4S)-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (PubChem CID 58255191) has the molecular formula C21H22F5NO3 and a molecular weight of 431.40 g/mol. Its IUPAC name is (4S)-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(4S)-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
PubChem CID58255191
Molecular FormulaC21H22F5NO3
Molecular Weight431.40 g/mol
Exact Mass431.15
IUPAC Name(4S)-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC[C@@H](CC(=O)C(F)(F)c1ccc(C(C)(C)O)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C21H22F5NO3/c1-13(17-9-8-16(11-27-17)30-12-20(22,23)24)10-18(28)21(25,26)15-6-4-14(5-7-15)19(2,3)29/h4-9,11,13,29H,10,12H2,1-3H3/t13-/m0/s1
InChIKeyKPBMEMFWZXIFCN-ZDUSSCGKSA-N
XLogP5.10
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.40
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The IUPAC name of (4S)-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (CID 58255191) is (4S)-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (4S)-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The canonical SMILES for (4S)-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is C[C@@H](CC(=O)C(F)(F)c1ccc(C(C)(C)O)cc1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of (4S)-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The InChIKey is KPBMEMFWZXIFCN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22F5NO3/c1-13(17-9-8-16(11-27-17)30-12-20(22,23)24)10-18(28)21(25,26)15-6-4-14(5-7-15)19(2,3)29/h4-9,11,13,29H,10,12H2,1-3H3/t13-/m0/s1.
What are the key properties of (4S)-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
(4S)-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one has a molecular weight of 431.40 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 58255191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).