[(3S,4S)-3-(3,4-dichlorophenyl)-4-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C24H27Cl2F3N4O4S — CID 67327708

IUPAC[(3S,4S)-3-(3,4-dichlorophenyl)-4-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESC[C@@H](Oc1ccc(C(F)(F)F)cn1)[C@@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H27Cl2F3N4O4S/c1-15(37-22-6-4-17(12-30-22)24(27,28)29)18-13-32(14-19(18)16-3-5-20(25)21(26)11-16)23(34)31-7-9-33(10-8-31)38(2,35)36/h3-6,11-12,15,18-19H,7-10,13-14H2,1-2H3/t15-,18+,19-/m1/s1
InChIKeyHUTCHFQAKDQCLP-AYOQOUSVSA-N
MW595.47 g/mol
LogP4.59
Rot. Bonds5

About [(3S,4S)-3-(3,4-dichlorophenyl)-4-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[(3S,4S)-3-(3,4-dichlorophenyl)-4-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 67327708) has the molecular formula C24H27Cl2F3N4O4S and a molecular weight of 595.47 g/mol. Its IUPAC name is [(3S,4S)-3-(3,4-dichlorophenyl)-4-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(3,4-dichlorophenyl)-4-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID67327708
Molecular FormulaC24H27Cl2F3N4O4S
Molecular Weight595.47 g/mol
Exact Mass594.11
IUPAC Name[(3S,4S)-3-(3,4-dichlorophenyl)-4-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESC[C@@H](Oc1ccc(C(F)(F)F)cn1)[C@@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H27Cl2F3N4O4S/c1-15(37-22-6-4-17(12-30-22)24(27,28)29)18-13-32(14-19(18)16-3-5-20(25)21(26)11-16)23(34)31-7-9-33(10-8-31)38(2,35)36/h3-6,11-12,15,18-19H,7-10,13-14H2,1-2H3/t15-,18+,19-/m1/s1
InChIKeyHUTCHFQAKDQCLP-AYOQOUSVSA-N
XLogP4.59
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,4S)-3-(3,4-dichlorophenyl)-4-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 67327708) is [(3S,4S)-3-(3,4-dichlorophenyl)-4-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is C[C@@H](Oc1ccc(C(F)(F)F)cn1)[C@@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is HUTCHFQAKDQCLP-AYOQOUSVSA-N. The full InChI is InChI=1S/C24H27Cl2F3N4O4S/c1-15(37-22-6-4-17(12-30-22)24(27,28)29)18-13-32(14-19(18)16-3-5-20(25)21(26)11-16)23(34)31-7-9-33(10-8-31)38(2,35)36/h3-6,11-12,15,18-19H,7-10,13-14H2,1-2H3/t15-,18+,19-/m1/s1.
What are the key properties of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 595.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 67327708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).