(1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[[2-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclobutyl]methyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C28H39ClF3N3O4 — CID 167221672

About (1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[[2-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclobutyl]methyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[[2-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclobutyl]methyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 167221672) has the molecular formula C28H39ClF3N3O4 and a molecular weight of 574.08 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[[2-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclobutyl]methyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

• Compound Name: (1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[[2-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclobutyl]methyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
• PubChem CID: 167221672
• Molecular Formula: C28H39ClF3N3O4
• Molecular Weight: 574.08 g/mol
• Exact Mass: 573.26
• IUPAC Name: (1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[[2-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclobutyl]methyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
• SMILES: O[C@@H]1[C@@H](Nc2ncc(C(F)(F)F)c(Cl)n2)[C@H]2OC[C@](CC3CCC3CCC3CC(CC4CCCC4)C3)(O2)[C@@H]1O
• InChI: InChI=1S/C28H39ClF3N3O4/c29-24-20(28(30,31)32)13-33-26(35-24)34-21-22(36)23(37)27(14-38-25(21)39-27)12-19-8-7-18(19)6-5-16-10-17(11-16)9-15-3-1-2-4-15/h13,15-19,21-23,25,36-37H,1-12,14H2,(H,33,34,35)/t16?,17?,18?,19?,21-,22-,23-,25+,27+/m1/s1
• InChIKey: PCQZEJIQDVPTBI-PNCZASTRSA-N
• XLogP: 5.58
• TPSA: 96.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.08
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[[2-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclobutyl]methyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?

The IUPAC name of (1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[[2-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclobutyl]methyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 167221672) is (1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[[2-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclobutyl]methyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

What is the SMILES notation for (1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[[2-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclobutyl]methyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?

The canonical SMILES for (1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[[2-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclobutyl]methyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is O[C@@H]1[C@@H](Nc2ncc(C(F)(F)F)c(Cl)n2)[C@H]2OC[C@](CC3CCC3CCC3CC(CC4CCCC4)C3)(O2)[C@@H]1O.

What is the InChIKey of (1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[[2-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclobutyl]methyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?

The InChIKey is PCQZEJIQDVPTBI-PNCZASTRSA-N. The full InChI is InChI=1S/C28H39ClF3N3O4/c29-24-20(28(30,31)32)13-33-26(35-24)34-21-22(36)23(37)27(14-38-25(21)39-27)12-19-8-7-18(19)6-5-16-10-17(11-16)9-15-3-1-2-4-15/h13,15-19,21-23,25,36-37H,1-12,14H2,(H,33,34,35)/t16?,17?,18?,19?,21-,22-,23-,25+,27+/m1/s1.

What are the key properties of (1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[[2-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclobutyl]methyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?

(1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[[2-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclobutyl]methyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 574.08 g/mol, XLogP of 5.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[[2-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclobutyl]methyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 167221672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).