[1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid

C18H27F3N4O4 — CID 155025418

IUPAC[1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid
SMILESCC(CC(F)(F)F)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)O)n(C(C)(C)C)n2)C1
InChIInChI=1S/C18H27F3N4O4/c1-10(9-18(19,20)21)22-16(28)29-12-6-5-11(7-12)13-8-14(23-15(26)27)25(24-13)17(2,3)4/h8,10-12,23H,5-7,9H2,1-4H3,(H,22,28)(H,26,27)/t10?,11-,12+/m0/s1
InChIKeyMYMBWZFYDZXTPT-GLXQMMQGSA-N
MW420.43 g/mol
LogP4.43
Rot. Bonds5

About [1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid

[1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid (PubChem CID 155025418) has the molecular formula C18H27F3N4O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is [1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid.

Molecular Properties

Compound Name[1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid
PubChem CID155025418
Molecular FormulaC18H27F3N4O4
Molecular Weight420.43 g/mol
Exact Mass420.20
IUPAC Name[1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid
SMILESCC(CC(F)(F)F)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)O)n(C(C)(C)C)n2)C1
InChIInChI=1S/C18H27F3N4O4/c1-10(9-18(19,20)21)22-16(28)29-12-6-5-11(7-12)13-8-14(23-15(26)27)25(24-13)17(2,3)4/h8,10-12,23H,5-7,9H2,1-4H3,(H,22,28)(H,26,27)/t10?,11-,12+/m0/s1
InChIKeyMYMBWZFYDZXTPT-GLXQMMQGSA-N
XLogP4.43
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid 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 [1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid?
The IUPAC name of [1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid (CID 155025418) is [1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid.
What is the SMILES notation for [1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid?
The canonical SMILES for [1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid is CC(CC(F)(F)F)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)O)n(C(C)(C)C)n2)C1.
What is the InChIKey of [1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid?
The InChIKey is MYMBWZFYDZXTPT-GLXQMMQGSA-N. The full InChI is InChI=1S/C18H27F3N4O4/c1-10(9-18(19,20)21)22-16(28)29-12-6-5-11(7-12)13-8-14(23-15(26)27)25(24-13)17(2,3)4/h8,10-12,23H,5-7,9H2,1-4H3,(H,22,28)(H,26,27)/t10?,11-,12+/m0/s1.
What are the key properties of [1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid?
[1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid has a molecular weight of 420.43 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid is sourced from PubChem (CID 155025418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).