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

C22H29FN4O2S — CID 134811386

IUPAC[(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCc1nc(CN2C[C@H](C(=O)N3CCN(CCO)CC3)C[C@@H]2c2ccc(F)cc2)cs1
InChIInChI=1S/C22H29FN4O2S/c1-16-24-20(15-30-16)14-27-13-18(12-21(27)17-2-4-19(23)5-3-17)22(29)26-8-6-25(7-9-26)10-11-28/h2-5,15,18,21,28H,6-14H2,1H3/t18-,21-/m1/s1
InChIKeyMKUGOMMJJKXFFC-WIYYLYMNSA-N
MW432.57 g/mol
LogP2.29
Rot. Bonds6

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

[(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 134811386) has the molecular formula C22H29FN4O2S and a molecular weight of 432.57 g/mol. Its IUPAC name is [(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID134811386
Molecular FormulaC22H29FN4O2S
Molecular Weight432.57 g/mol
Exact Mass432.20
IUPAC Name[(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCc1nc(CN2C[C@H](C(=O)N3CCN(CCO)CC3)C[C@@H]2c2ccc(F)cc2)cs1
InChIInChI=1S/C22H29FN4O2S/c1-16-24-20(15-30-16)14-27-13-18(12-21(27)17-2-4-19(23)5-3-17)22(29)26-8-6-25(7-9-26)10-11-28/h2-5,15,18,21,28H,6-14H2,1H3/t18-,21-/m1/s1
InChIKeyMKUGOMMJJKXFFC-WIYYLYMNSA-N
XLogP2.29
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 134811386) is [(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is Cc1nc(CN2C[C@H](C(=O)N3CCN(CCO)CC3)C[C@@H]2c2ccc(F)cc2)cs1.
What is the InChIKey of [(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is MKUGOMMJJKXFFC-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H29FN4O2S/c1-16-24-20(15-30-16)14-27-13-18(12-21(27)17-2-4-19(23)5-3-17)22(29)26-8-6-25(7-9-26)10-11-28/h2-5,15,18,21,28H,6-14H2,1H3/t18-,21-/m1/s1.
What are the key properties of [(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
[(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 432.57 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 134811386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).