[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[[4-(trifluoromethylsulfonyl)phenyl]methoxy]phenyl]methanone

C24H27F3N2O4S — CID 11634663

IUPAC[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[[4-(trifluoromethylsulfonyl)phenyl]methoxy]phenyl]methanone
SMILESO=C(c1ccc(OCc2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C24H27F3N2O4S/c25-24(26,27)34(31,32)22-11-5-18(6-12-22)17-33-21-9-7-19(8-10-21)23(30)29-15-3-4-20(29)16-28-13-1-2-14-28/h5-12,20H,1-4,13-17H2/t20-/m0/s1
InChIKeyOCDBZVXPYSPGQN-FQEVSTJZSA-N
MW496.55 g/mol
LogP4.26
Rot. Bonds7

About [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[[4-(trifluoromethylsulfonyl)phenyl]methoxy]phenyl]methanone

[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[[4-(trifluoromethylsulfonyl)phenyl]methoxy]phenyl]methanone (PubChem CID 11634663) has the molecular formula C24H27F3N2O4S and a molecular weight of 496.55 g/mol. Its IUPAC name is [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[[4-(trifluoromethylsulfonyl)phenyl]methoxy]phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[[4-(trifluoromethylsulfonyl)phenyl]methoxy]phenyl]methanone
PubChem CID11634663
Molecular FormulaC24H27F3N2O4S
Molecular Weight496.55 g/mol
Exact Mass496.16
IUPAC Name[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[[4-(trifluoromethylsulfonyl)phenyl]methoxy]phenyl]methanone
SMILESO=C(c1ccc(OCc2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C24H27F3N2O4S/c25-24(26,27)34(31,32)22-11-5-18(6-12-22)17-33-21-9-7-19(8-10-21)23(30)29-15-3-4-20(29)16-28-13-1-2-14-28/h5-12,20H,1-4,13-17H2/t20-/m0/s1
InChIKeyOCDBZVXPYSPGQN-FQEVSTJZSA-N
XLogP4.26
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[[4-(trifluoromethylsulfonyl)phenyl]methoxy]phenyl]methanone with MolForge

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Related Compounds

[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]methanone
CID 11640613
[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11718278
[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone
CID 11960424
[4-(2-phenoxyethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11960131
[4-(4-fluorobutoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 11960425
[4-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11959935
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
[4-(pyridin-2-ylmethoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11617548
[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597
5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]thiophene-2-carbonitrile
CID 11560296
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(phenoxymethyl)phenyl]methanone
CID 119632417
2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl benzoate
CID 150165105

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[[4-(trifluoromethylsulfonyl)phenyl]methoxy]phenyl]methanone?
The IUPAC name of [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[[4-(trifluoromethylsulfonyl)phenyl]methoxy]phenyl]methanone (CID 11634663) is [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[[4-(trifluoromethylsulfonyl)phenyl]methoxy]phenyl]methanone.
What is the SMILES notation for [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[[4-(trifluoromethylsulfonyl)phenyl]methoxy]phenyl]methanone?
The canonical SMILES for [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[[4-(trifluoromethylsulfonyl)phenyl]methoxy]phenyl]methanone is O=C(c1ccc(OCc2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[[4-(trifluoromethylsulfonyl)phenyl]methoxy]phenyl]methanone?
The InChIKey is OCDBZVXPYSPGQN-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27F3N2O4S/c25-24(26,27)34(31,32)22-11-5-18(6-12-22)17-33-21-9-7-19(8-10-21)23(30)29-15-3-4-20(29)16-28-13-1-2-14-28/h5-12,20H,1-4,13-17H2/t20-/m0/s1.
What are the key properties of [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[[4-(trifluoromethylsulfonyl)phenyl]methoxy]phenyl]methanone?
[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[[4-(trifluoromethylsulfonyl)phenyl]methoxy]phenyl]methanone has a molecular weight of 496.55 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[[4-(trifluoromethylsulfonyl)phenyl]methoxy]phenyl]methanone is sourced from PubChem (CID 11634663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).