[(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

C23H28F3N5OS — CID 66545741

IUPAC[(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCC(c3cc(C(F)(F)F)nn3-c3ccccc3)CC2)CN1)N1CCSC1
InChIInChI=1S/C23H28F3N5OS/c24-23(25,26)21-13-20(31(28-21)17-4-2-1-3-5-17)16-6-8-29(9-7-16)18-12-19(27-14-18)22(32)30-10-11-33-15-30/h1-5,13,16,18-19,27H,6-12,14-15H2/t18-,19-/m0/s1
InChIKeyCYNIHEXFNGMKLP-OALUTQOASA-N
MW479.57 g/mol
LogP3.33
Rot. Bonds4

About [(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

[(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (PubChem CID 66545741) has the molecular formula C23H28F3N5OS and a molecular weight of 479.57 g/mol. Its IUPAC name is [(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
PubChem CID66545741
Molecular FormulaC23H28F3N5OS
Molecular Weight479.57 g/mol
Exact Mass479.20
IUPAC Name[(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCC(c3cc(C(F)(F)F)nn3-c3ccccc3)CC2)CN1)N1CCSC1
InChIInChI=1S/C23H28F3N5OS/c24-23(25,26)21-13-20(31(28-21)17-4-2-1-3-5-17)16-6-8-29(9-7-16)18-12-19(27-14-18)22(32)30-10-11-33-15-30/h1-5,13,16,18-19,27H,6-12,14-15H2/t18-,19-/m0/s1
InChIKeyCYNIHEXFNGMKLP-OALUTQOASA-N
XLogP3.33
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (CID 66545741) is [(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is O=C([C@@H]1C[C@H](N2CCC(c3cc(C(F)(F)F)nn3-c3ccccc3)CC2)CN1)N1CCSC1.
What is the InChIKey of [(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The InChIKey is CYNIHEXFNGMKLP-OALUTQOASA-N. The full InChI is InChI=1S/C23H28F3N5OS/c24-23(25,26)21-13-20(31(28-21)17-4-2-1-3-5-17)16-6-8-29(9-7-16)18-12-19(27-14-18)22(32)30-10-11-33-15-30/h1-5,13,16,18-19,27H,6-12,14-15H2/t18-,19-/m0/s1.
What are the key properties of [(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
[(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone has a molecular weight of 479.57 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 66545741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).