(1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole

C24H28F3N3O6S — CID 90106786

About (1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole

(1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90106786) has the molecular formula C24H28F3N3O6S and a molecular weight of 543.56 g/mol. Its IUPAC name is (1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: (1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 90106786
• Molecular Formula: C24H28F3N3O6S
• Molecular Weight: 543.56 g/mol
• Exact Mass: 543.17
• IUPAC Name: (1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole
• SMILES: CCO[C@H]1CC[C@H](S(=O)(=O)c2ccc(-c3c(C)noc3C)cc2C(F)(F)F)C1.N#CC1(NC(=O)O)CC1
• InChI: InChI=1S/C19H22F3NO4S.C5H6N2O2/c1-4-26-14-6-7-15(10-14)28(24,25)17-8-5-13(9-16(17)19(20,21)22)18-11(2)23-27-12(18)3;6-3-5(1-2-5)7-4(8)9/h5,8-9,14-15H,4,6-7,10H2,1-3H3;7H,1-2H2,(H,8,9)/t14-,15-;/m0./s1
• InChIKey: VBCJZLXTZWVMTQ-YYLIZZNMSA-N
• XLogP: 5.02
• TPSA: 142.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.56
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of (1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole (CID 90106786) is (1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for (1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for (1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole is CCO[C@H]1CC[C@H](S(=O)(=O)c2ccc(-c3c(C)noc3C)cc2C(F)(F)F)C1.N#CC1(NC(=O)O)CC1.

What is the InChIKey of (1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is VBCJZLXTZWVMTQ-YYLIZZNMSA-N. The full InChI is InChI=1S/C19H22F3NO4S.C5H6N2O2/c1-4-26-14-6-7-15(10-14)28(24,25)17-8-5-13(9-16(17)19(20,21)22)18-11(2)23-27-12(18)3;6-3-5(1-2-5)7-4(8)9/h5,8-9,14-15H,4,6-7,10H2,1-3H3;7H,1-2H2,(H,8,9)/t14-,15-;/m0./s1.

What are the key properties of (1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole?

(1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 543.56 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90106786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).