[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone

C23H22F2N2OS — CID 55808202

IUPAC[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CCCC1Cc1cccc(F)c1
InChIInChI=1S/C23H22F2N2OS/c1-15-22(29-21(26-15)14-16-7-9-18(24)10-8-16)23(28)27-11-3-6-20(27)13-17-4-2-5-19(25)12-17/h2,4-5,7-10,12,20H,3,6,11,13-14H2,1H3
InChIKeyBCDHZKOIOAFOMX-UHFFFAOYSA-N
MW412.51 g/mol
LogP5.17
Rot. Bonds5

About [2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone

[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 55808202) has the molecular formula C23H22F2N2OS and a molecular weight of 412.51 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
PubChem CID55808202
Molecular FormulaC23H22F2N2OS
Molecular Weight412.51 g/mol
Exact Mass412.14
IUPAC Name[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CCCC1Cc1cccc(F)c1
InChIInChI=1S/C23H22F2N2OS/c1-15-22(29-21(26-15)14-16-7-9-18(24)10-8-16)23(28)27-11-3-6-20(27)13-17-4-2-5-19(25)12-17/h2,4-5,7-10,12,20H,3,6,11,13-14H2,1H3
InChIKeyBCDHZKOIOAFOMX-UHFFFAOYSA-N
XLogP5.17
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone (CID 55808202) is [2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone is Cc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CCCC1Cc1cccc(F)c1.
What is the InChIKey of [2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is BCDHZKOIOAFOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2OS/c1-15-22(29-21(26-15)14-16-7-9-18(24)10-8-16)23(28)27-11-3-6-20(27)13-17-4-2-5-19(25)12-17/h2,4-5,7-10,12,20H,3,6,11,13-14H2,1H3.
What are the key properties of [2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone?
[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 412.51 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 55808202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).