tert-butyl N-(cyclopentene-1-carbonyl)-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[2-(4-fluorophenyl)sulfanylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;4-fluorobenzenethiol

C56H60F8N8O6S2 — CID 157296249

IUPACtert-butyl N-(cyclopentene-1-carbonyl)-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[2-(4-fluorophenyl)sulfanylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;4-fluorobenzenethiol
SMILESCc1nn(-c2ccc(C(F)(F)F)nc2)cc1CN(C(=O)OC(C)(C)C)C(=O)C1=CCCC1.Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1CN(C(=O)OC(C)(C)C)C(=O)C1CCCC1Sc1ccc(F)cc1.Fc1ccc(S)cc1
InChIInChI=1S/C28H30F4N4O3S.C22H25F3N4O3.C6H5FS/c1-17-18(16-36(34-17)20-10-13-24(33-14-20)28(30,31)32)15-35(26(38)39-27(2,3)4)25(37)22-6-5-7-23(22)40-21-11-8-19(29)9-12-21;1-14-16(13-29(27-14)17-9-10-18(26-11-17)22(23,24)25)12-28(20(31)32-21(2,3)4)19(30)15-7-5-6-8-15;7-5-1-3-6(8)4-2-5/h8-14,16,22-23H,5-7,15H2,1-4H3;7,9-11,13H,5-6,8,12H2,1-4H3;1-4,8H
InChIKeyBBJNBYWWZPAPGX-UHFFFAOYSA-N
MW1157.26 g/mol
LogP14.04
Rot. Bonds10

About tert-butyl N-(cyclopentene-1-carbonyl)-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[2-(4-fluorophenyl)sulfanylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;4-fluorobenzenethiol

tert-butyl N-(cyclopentene-1-carbonyl)-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[2-(4-fluorophenyl)sulfanylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;4-fluorobenzenethiol (PubChem CID 157296249) has the molecular formula C56H60F8N8O6S2 and a molecular weight of 1157.26 g/mol. Its IUPAC name is tert-butyl N-(cyclopentene-1-carbonyl)-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[2-(4-fluorophenyl)sulfanylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;4-fluorobenzenethiol.

Molecular Properties

Compound Nametert-butyl N-(cyclopentene-1-carbonyl)-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[2-(4-fluorophenyl)sulfanylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;4-fluorobenzenethiol
PubChem CID157296249
Molecular FormulaC56H60F8N8O6S2
Molecular Weight1157.26 g/mol
Exact Mass1156.39
IUPAC Nametert-butyl N-(cyclopentene-1-carbonyl)-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[2-(4-fluorophenyl)sulfanylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;4-fluorobenzenethiol
SMILESCc1nn(-c2ccc(C(F)(F)F)nc2)cc1CN(C(=O)OC(C)(C)C)C(=O)C1=CCCC1.Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1CN(C(=O)OC(C)(C)C)C(=O)C1CCCC1Sc1ccc(F)cc1.Fc1ccc(S)cc1
InChIInChI=1S/C28H30F4N4O3S.C22H25F3N4O3.C6H5FS/c1-17-18(16-36(34-17)20-10-13-24(33-14-20)28(30,31)32)15-35(26(38)39-27(2,3)4)25(37)22-6-5-7-23(22)40-21-11-8-19(29)9-12-21;1-14-16(13-29(27-14)17-9-10-18(26-11-17)22(23,24)25)12-28(20(31)32-21(2,3)4)19(30)15-7-5-6-8-15;7-5-1-3-6(8)4-2-5/h8-14,16,22-23H,5-7,15H2,1-4H3;7,9-11,13H,5-6,8,12H2,1-4H3;1-4,8H
InChIKeyBBJNBYWWZPAPGX-UHFFFAOYSA-N
XLogP14.04
TPSA154.64 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.26
LogP ≤ 514.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl N-(cyclopentene-1-carbonyl)-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[2-(4-fluorophenyl)sulfanylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;4-fluorobenzenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyclopentene-1-carbonyl)-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[2-(4-fluorophenyl)sulfanylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;4-fluorobenzenethiol?
The IUPAC name of tert-butyl N-(cyclopentene-1-carbonyl)-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[2-(4-fluorophenyl)sulfanylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;4-fluorobenzenethiol (CID 157296249) is tert-butyl N-(cyclopentene-1-carbonyl)-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[2-(4-fluorophenyl)sulfanylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;4-fluorobenzenethiol.
What is the SMILES notation for tert-butyl N-(cyclopentene-1-carbonyl)-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[2-(4-fluorophenyl)sulfanylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;4-fluorobenzenethiol?
The canonical SMILES for tert-butyl N-(cyclopentene-1-carbonyl)-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[2-(4-fluorophenyl)sulfanylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;4-fluorobenzenethiol is Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1CN(C(=O)OC(C)(C)C)C(=O)C1=CCCC1.Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1CN(C(=O)OC(C)(C)C)C(=O)C1CCCC1Sc1ccc(F)cc1.Fc1ccc(S)cc1.
What is the InChIKey of tert-butyl N-(cyclopentene-1-carbonyl)-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[2-(4-fluorophenyl)sulfanylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;4-fluorobenzenethiol?
The InChIKey is BBJNBYWWZPAPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N4O3S.C22H25F3N4O3.C6H5FS/c1-17-18(16-36(34-17)20-10-13-24(33-14-20)28(30,31)32)15-35(26(38)39-27(2,3)4)25(37)22-6-5-7-23(22)40-21-11-8-19(29)9-12-21;1-14-16(13-29(27-14)17-9-10-18(26-11-17)22(23,24)25)12-28(20(31)32-21(2,3)4)19(30)15-7-5-6-8-15;7-5-1-3-6(8)4-2-5/h8-14,16,22-23H,5-7,15H2,1-4H3;7,9-11,13H,5-6,8,12H2,1-4H3;1-4,8H.
What are the key properties of tert-butyl N-(cyclopentene-1-carbonyl)-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[2-(4-fluorophenyl)sulfanylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;4-fluorobenzenethiol?
tert-butyl N-(cyclopentene-1-carbonyl)-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[2-(4-fluorophenyl)sulfanylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;4-fluorobenzenethiol has a molecular weight of 1157.26 g/mol, XLogP of 14.04, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(cyclopentene-1-carbonyl)-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[2-(4-fluorophenyl)sulfanylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;4-fluorobenzenethiol is sourced from PubChem (CID 157296249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).