1-[(1S,2R,6R,7S,8R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dihydroxy-2-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-8-yl]-3-propan-2-ylurea

C21H27F3N4O3S — CID 69277102

About 1-[(1S,2R,6R,7S,8R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dihydroxy-2-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-8-yl]-3-propan-2-ylurea

1-[(1S,2R,6R,7S,8R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dihydroxy-2-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-8-yl]-3-propan-2-ylurea (PubChem CID 69277102) has the molecular formula C21H27F3N4O3S and a molecular weight of 472.53 g/mol. Its IUPAC name is 1-[(1S,2R,6R,7S,8R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dihydroxy-2-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-8-yl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[(1S,2R,6R,7S,8R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dihydroxy-2-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-8-yl]-3-propan-2-ylurea
• PubChem CID: 69277102
• Molecular Formula: C21H27F3N4O3S
• Molecular Weight: 472.53 g/mol
• Exact Mass: 472.18
• IUPAC Name: 1-[(1S,2R,6R,7S,8R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dihydroxy-2-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-8-yl]-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)N[C@@H]1C[C@@H]2C[C@H]1[C@@H]1CN(c3ccc(C#N)c(C(F)(F)F)c3)S(O)(O)[C@]21C
• InChI: InChI=1S/C21H27F3N4O3S/c1-11(2)26-19(29)27-18-7-13-6-15(18)17-10-28(32(30,31)20(13,17)3)14-5-4-12(9-25)16(8-14)21(22,23)24/h4-5,8,11,13,15,17-18,30-31H,6-7,10H2,1-3H3,(H2,26,27,29)/t13-,15-,17-,18+,20+/m0/s1
• InChIKey: VBMXDBUSDQIEEJ-DZKZAWRRSA-N
• XLogP: 4.55
• TPSA: 108.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.53
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,6R,7S,8R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dihydroxy-2-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-8-yl]-3-propan-2-ylurea?

The IUPAC name of 1-[(1S,2R,6R,7S,8R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dihydroxy-2-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-8-yl]-3-propan-2-ylurea (CID 69277102) is 1-[(1S,2R,6R,7S,8R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dihydroxy-2-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-8-yl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[(1S,2R,6R,7S,8R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dihydroxy-2-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-8-yl]-3-propan-2-ylurea?

The canonical SMILES for 1-[(1S,2R,6R,7S,8R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dihydroxy-2-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-8-yl]-3-propan-2-ylurea is CC(C)NC(=O)N[C@@H]1C[C@@H]2C[C@H]1[C@@H]1CN(c3ccc(C#N)c(C(F)(F)F)c3)S(O)(O)[C@]21C.

What is the InChIKey of 1-[(1S,2R,6R,7S,8R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dihydroxy-2-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-8-yl]-3-propan-2-ylurea?

The InChIKey is VBMXDBUSDQIEEJ-DZKZAWRRSA-N. The full InChI is InChI=1S/C21H27F3N4O3S/c1-11(2)26-19(29)27-18-7-13-6-15(18)17-10-28(32(30,31)20(13,17)3)14-5-4-12(9-25)16(8-14)21(22,23)24/h4-5,8,11,13,15,17-18,30-31H,6-7,10H2,1-3H3,(H2,26,27,29)/t13-,15-,17-,18+,20+/m0/s1.

What are the key properties of 1-[(1S,2R,6R,7S,8R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dihydroxy-2-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-8-yl]-3-propan-2-ylurea?

1-[(1S,2R,6R,7S,8R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dihydroxy-2-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-8-yl]-3-propan-2-ylurea has a molecular weight of 472.53 g/mol, XLogP of 4.55, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2R,6R,7S,8R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dihydroxy-2-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-8-yl]-3-propan-2-ylurea is sourced from PubChem (CID 69277102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).