tert-butyl (2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

C23H31ClF3N5O3S — CID 67507242

IUPACtert-butyl (2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C23H31ClF3N5O3S/c1-22(2,3)35-21(34)32-13-16(11-18(32)20(33)31-8-9-36-14-31)29-4-6-30(7-5-29)19-17(24)10-15(12-28-19)23(25,26)27/h10,12,16,18H,4-9,11,13-14H2,1-3H3/t16-,18-/m0/s1
InChIKeyJZNAMZQILGIRJO-WMZOPIPTSA-N
MW550.05 g/mol
LogP3.79
Rot. Bonds3

About tert-butyl (2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 67507242) has the molecular formula C23H31ClF3N5O3S and a molecular weight of 550.05 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
PubChem CID67507242
Molecular FormulaC23H31ClF3N5O3S
Molecular Weight550.05 g/mol
Exact Mass549.18
IUPAC Nametert-butyl (2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C23H31ClF3N5O3S/c1-22(2,3)35-21(34)32-13-16(11-18(32)20(33)31-8-9-36-14-31)29-4-6-30(7-5-29)19-17(24)10-15(12-28-19)23(25,26)27/h10,12,16,18H,4-9,11,13-14H2,1-3H3/t16-,18-/m0/s1
InChIKeyJZNAMZQILGIRJO-WMZOPIPTSA-N
XLogP3.79
TPSA69.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.05
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (CID 67507242) is tert-butyl (2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C[C@H]1C(=O)N1CCSC1.
What is the InChIKey of tert-butyl (2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is JZNAMZQILGIRJO-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H31ClF3N5O3S/c1-22(2,3)35-21(34)32-13-16(11-18(32)20(33)31-8-9-36-14-31)29-4-6-30(7-5-29)19-17(24)10-15(12-28-19)23(25,26)27/h10,12,16,18H,4-9,11,13-14H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 550.05 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67507242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).