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

C23H26F3N3O6S — CID 90106475

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

(1-cyanocyclopropyl)carbamic acid;4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90106475) has the molecular formula C23H26F3N3O6S and a molecular weight of 529.54 g/mol. Its IUPAC name is (1-cyanocyclopropyl)carbamic acid;4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: (1-cyanocyclopropyl)carbamic acid;4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 90106475
• Molecular Formula: C23H26F3N3O6S
• Molecular Weight: 529.54 g/mol
• Exact Mass: 529.15
• IUPAC Name: (1-cyanocyclopropyl)carbamic acid;4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole
• SMILES: CO[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/C18H20F3NO4S.C5H6N2O2/c1-10-17(11(2)26-22-10)12-4-7-16(15(8-12)18(19,20)21)27(23,24)14-6-5-13(9-14)25-3;6-3-5(1-2-5)7-4(8)9/h4,7-8,13-14H,5-6,9H2,1-3H3;7H,1-2H2,(H,8,9)/t13-,14-;/m1./s1
• InChIKey: DKVYTZLWBIFRGV-DTPOWOMPSA-N
• XLogP: 4.63
• TPSA: 142.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.54
LogP ≤ 5	4.63
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-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of (1-cyanocyclopropyl)carbamic acid;4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole (CID 90106475) is (1-cyanocyclopropyl)carbamic acid;4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole.

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

The canonical SMILES for (1-cyanocyclopropyl)carbamic acid;4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole is CO[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-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is DKVYTZLWBIFRGV-DTPOWOMPSA-N. The full InChI is InChI=1S/C18H20F3NO4S.C5H6N2O2/c1-10-17(11(2)26-22-10)12-4-7-16(15(8-12)18(19,20)21)27(23,24)14-6-5-13(9-14)25-3;6-3-5(1-2-5)7-4(8)9/h4,7-8,13-14H,5-6,9H2,1-3H3;7H,1-2H2,(H,8,9)/t13-,14-;/m1./s1.

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

(1-cyanocyclopropyl)carbamic acid;4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 529.54 g/mol, XLogP of 4.63, 5 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-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90106475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).