tert-butyl N-[4-[3-(azepan-1-yl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentyl]-1,3-thiazol-2-yl]carbamate

C28H36F4N4O3S — CID 58691156

IUPACtert-butyl N-[4-[3-(azepan-1-yl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(C2(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)CCC(N3CCCCCC3)C2)cs1
InChIInChI=1S/C28H36F4N4O3S/c1-26(2,3)39-25(38)35-24-34-22(17-40-24)27(9-8-21(15-27)36-10-6-4-5-7-11-36)23(37)33-16-18-12-19(28(30,31)32)14-20(29)13-18/h12-14,17,21H,4-11,15-16H2,1-3H3,(H,33,37)(H,34,35,38)
InChIKeyQHWXVLDQSLNGPL-UHFFFAOYSA-N
MW584.68 g/mol
LogP6.63
Rot. Bonds6

About tert-butyl N-[4-[3-(azepan-1-yl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[3-(azepan-1-yl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 58691156) has the molecular formula C28H36F4N4O3S and a molecular weight of 584.68 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(azepan-1-yl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(azepan-1-yl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentyl]-1,3-thiazol-2-yl]carbamate
PubChem CID58691156
Molecular FormulaC28H36F4N4O3S
Molecular Weight584.68 g/mol
Exact Mass584.24
IUPAC Nametert-butyl N-[4-[3-(azepan-1-yl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(C2(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)CCC(N3CCCCCC3)C2)cs1
InChIInChI=1S/C28H36F4N4O3S/c1-26(2,3)39-25(38)35-24-34-22(17-40-24)27(9-8-21(15-27)36-10-6-4-5-7-11-36)23(37)33-16-18-12-19(28(30,31)32)14-20(29)13-18/h12-14,17,21H,4-11,15-16H2,1-3H3,(H,33,37)(H,34,35,38)
InChIKeyQHWXVLDQSLNGPL-UHFFFAOYSA-N
XLogP6.63
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(azepan-1-yl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-(azepan-1-yl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentyl]-1,3-thiazol-2-yl]carbamate (CID 58691156) is tert-butyl N-[4-[3-(azepan-1-yl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-(azepan-1-yl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-(azepan-1-yl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(C2(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)CCC(N3CCCCCC3)C2)cs1.
What is the InChIKey of tert-butyl N-[4-[3-(azepan-1-yl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is QHWXVLDQSLNGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F4N4O3S/c1-26(2,3)39-25(38)35-24-34-22(17-40-24)27(9-8-21(15-27)36-10-6-4-5-7-11-36)23(37)33-16-18-12-19(28(30,31)32)14-20(29)13-18/h12-14,17,21H,4-11,15-16H2,1-3H3,(H,33,37)(H,34,35,38).
What are the key properties of tert-butyl N-[4-[3-(azepan-1-yl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-[3-(azepan-1-yl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 584.68 g/mol, XLogP of 6.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-(azepan-1-yl)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 58691156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).