tert-butyl N-[(1S)-1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclohexyl]-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]carbamate

C26H37ClF3N5O3S — CID 68900117

IUPACtert-butyl N-[(1S)-1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclohexyl]-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CCSC1)C1CCC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1
InChIInChI=1S/C26H37ClF3N5O3S/c1-25(2,3)38-24(37)32-21(23(36)35-12-13-39-16-35)17-4-6-19(7-5-17)33-8-10-34(11-9-33)22-20(27)14-18(15-31-22)26(28,29)30/h14-15,17,19,21H,4-13,16H2,1-3H3,(H,32,37)/t17?,19?,21-/m0/s1
InChIKeyDMYRZTNAIFWVRM-XTXLOEGASA-N
MW592.13 g/mol
LogP4.86
Rot. Bonds5

About tert-butyl N-[(1S)-1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclohexyl]-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]carbamate

tert-butyl N-[(1S)-1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclohexyl]-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]carbamate (PubChem CID 68900117) has the molecular formula C26H37ClF3N5O3S and a molecular weight of 592.13 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclohexyl]-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclohexyl]-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]carbamate
PubChem CID68900117
Molecular FormulaC26H37ClF3N5O3S
Molecular Weight592.13 g/mol
Exact Mass591.23
IUPAC Nametert-butyl N-[(1S)-1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclohexyl]-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CCSC1)C1CCC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1
InChIInChI=1S/C26H37ClF3N5O3S/c1-25(2,3)38-24(37)32-21(23(36)35-12-13-39-16-35)17-4-6-19(7-5-17)33-8-10-34(11-9-33)22-20(27)14-18(15-31-22)26(28,29)30/h14-15,17,19,21H,4-13,16H2,1-3H3,(H,32,37)/t17?,19?,21-/m0/s1
InChIKeyDMYRZTNAIFWVRM-XTXLOEGASA-N
XLogP4.86
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.13
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1S)-1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclohexyl]-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclohexyl]-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclohexyl]-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]carbamate (CID 68900117) is tert-butyl N-[(1S)-1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclohexyl]-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclohexyl]-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclohexyl]-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CCSC1)C1CCC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclohexyl]-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]carbamate?
The InChIKey is DMYRZTNAIFWVRM-XTXLOEGASA-N. The full InChI is InChI=1S/C26H37ClF3N5O3S/c1-25(2,3)38-24(37)32-21(23(36)35-12-13-39-16-35)17-4-6-19(7-5-17)33-8-10-34(11-9-33)22-20(27)14-18(15-31-22)26(28,29)30/h14-15,17,19,21H,4-13,16H2,1-3H3,(H,32,37)/t17?,19?,21-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclohexyl]-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]carbamate?
tert-butyl N-[(1S)-1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclohexyl]-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]carbamate has a molecular weight of 592.13 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclohexyl]-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]carbamate is sourced from PubChem (CID 68900117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).