[(2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

C18H23ClF3N5OS — CID 90726003

IUPAC[(2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CN1)N1CCSC1
InChIInChI=1S/C18H23ClF3N5OS/c19-14-7-12(18(20,21)22)9-24-16(14)26-3-1-25(2-4-26)13-8-15(23-10-13)17(28)27-5-6-29-11-27/h7,9,13,15,23H,1-6,8,10-11H2/t13-,15-/m0/s1
InChIKeyRBHBAPVMXIIXAS-ZFWWWQNUSA-N
MW449.93 g/mol
LogP2.14
Rot. Bonds3

About [(2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

[(2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (PubChem CID 90726003) has the molecular formula C18H23ClF3N5OS and a molecular weight of 449.93 g/mol. Its IUPAC name is [(2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
PubChem CID90726003
Molecular FormulaC18H23ClF3N5OS
Molecular Weight449.93 g/mol
Exact Mass449.13
IUPAC Name[(2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CN1)N1CCSC1
InChIInChI=1S/C18H23ClF3N5OS/c19-14-7-12(18(20,21)22)9-24-16(14)26-3-1-25(2-4-26)13-8-15(23-10-13)17(28)27-5-6-29-11-27/h7,9,13,15,23H,1-6,8,10-11H2/t13-,15-/m0/s1
InChIKeyRBHBAPVMXIIXAS-ZFWWWQNUSA-N
XLogP2.14
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.93
LogP ≤ 52.14
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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [(2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (CID 90726003) is [(2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [(2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [(2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is O=C([C@@H]1C[C@H](N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CN1)N1CCSC1.
What is the InChIKey of [(2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The InChIKey is RBHBAPVMXIIXAS-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H23ClF3N5OS/c19-14-7-12(18(20,21)22)9-24-16(14)26-3-1-25(2-4-26)13-8-15(23-10-13)17(28)27-5-6-29-11-27/h7,9,13,15,23H,1-6,8,10-11H2/t13-,15-/m0/s1.
What are the key properties of [(2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
[(2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone has a molecular weight of 449.93 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 90726003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).