1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one

C27H25ClF3NO4S — CID 158440464

IUPAC1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
SMILESO=C(CCc1cccc(OCc2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H25ClF3NO4S/c28-22-11-13-24(14-12-22)37(34,35)32-16-2-5-25(32)26(33)15-8-19-3-1-4-23(17-19)36-18-20-6-9-21(10-7-20)27(29,30)31/h1,3-4,6-7,9-14,17,25H,2,5,8,15-16,18H2/t25-/m0/s1
InChIKeyHCTFSMSNZBLYTN-VWLOTQADSA-N
MW552.01 g/mol
LogP6.29
Rot. Bonds9

About 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one

1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one (PubChem CID 158440464) has the molecular formula C27H25ClF3NO4S and a molecular weight of 552.01 g/mol. Its IUPAC name is 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
PubChem CID158440464
Molecular FormulaC27H25ClF3NO4S
Molecular Weight552.01 g/mol
Exact Mass551.11
IUPAC Name1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
SMILESO=C(CCc1cccc(OCc2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H25ClF3NO4S/c28-22-11-13-24(14-12-22)37(34,35)32-16-2-5-25(32)26(33)15-8-19-3-1-4-23(17-19)36-18-20-6-9-21(10-7-20)27(29,30)31/h1,3-4,6-7,9-14,17,25H,2,5,8,15-16,18H2/t25-/m0/s1
InChIKeyHCTFSMSNZBLYTN-VWLOTQADSA-N
XLogP6.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.01
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one?
The IUPAC name of 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one (CID 158440464) is 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one is O=C(CCc1cccc(OCc2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one?
The InChIKey is HCTFSMSNZBLYTN-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25ClF3NO4S/c28-22-11-13-24(14-12-22)37(34,35)32-16-2-5-25(32)26(33)15-8-19-3-1-4-23(17-19)36-18-20-6-9-21(10-7-20)27(29,30)31/h1,3-4,6-7,9-14,17,25H,2,5,8,15-16,18H2/t25-/m0/s1.
What are the key properties of 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one?
1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one has a molecular weight of 552.01 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one is sourced from PubChem (CID 158440464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).