(1S,2R,3R,4R,5S)-1-[[3-[[4-(cyclobutylmethyl)cyclohexyl]methyl]cyclobutyl]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C29H41F3N2O4 — CID 167221670

IUPAC(1S,2R,3R,4R,5S)-1-[[3-[[4-(cyclobutylmethyl)cyclohexyl]methyl]cyclobutyl]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESO[C@@H]1[C@@H](Nc2cccc(C(F)(F)F)n2)[C@H]2OC[C@](CC3CC(CC4CCC(CC5CCC5)CC4)C3)(O2)[C@@H]1O
InChIInChI=1S/C29H41F3N2O4/c30-29(31,32)22-5-2-6-23(33-22)34-24-25(35)26(36)28(16-37-27(24)38-28)15-21-13-20(14-21)12-19-9-7-18(8-10-19)11-17-3-1-4-17/h2,5-6,17-21,24-27,35-36H,1,3-4,7-16H2,(H,33,34)/t18?,19?,20?,21?,24-,25-,26-,27+,28+/m1/s1
InChIKeyRBJZXMWOISNKHF-WHOICWARSA-N
MW538.65 g/mol
LogP5.53
Rot. Bonds8

About (1S,2R,3R,4R,5S)-1-[[3-[[4-(cyclobutylmethyl)cyclohexyl]methyl]cyclobutyl]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3R,4R,5S)-1-[[3-[[4-(cyclobutylmethyl)cyclohexyl]methyl]cyclobutyl]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 167221670) has the molecular formula C29H41F3N2O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-1-[[3-[[4-(cyclobutylmethyl)cyclohexyl]methyl]cyclobutyl]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-1-[[3-[[4-(cyclobutylmethyl)cyclohexyl]methyl]cyclobutyl]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID167221670
Molecular FormulaC29H41F3N2O4
Molecular Weight538.65 g/mol
Exact Mass538.30
IUPAC Name(1S,2R,3R,4R,5S)-1-[[3-[[4-(cyclobutylmethyl)cyclohexyl]methyl]cyclobutyl]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESO[C@@H]1[C@@H](Nc2cccc(C(F)(F)F)n2)[C@H]2OC[C@](CC3CC(CC4CCC(CC5CCC5)CC4)C3)(O2)[C@@H]1O
InChIInChI=1S/C29H41F3N2O4/c30-29(31,32)22-5-2-6-23(33-22)34-24-25(35)26(36)28(16-37-27(24)38-28)15-21-13-20(14-21)12-19-9-7-18(8-10-19)11-17-3-1-4-17/h2,5-6,17-21,24-27,35-36H,1,3-4,7-16H2,(H,33,34)/t18?,19?,20?,21?,24-,25-,26-,27+,28+/m1/s1
InChIKeyRBJZXMWOISNKHF-WHOICWARSA-N
XLogP5.53
TPSA83.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3R,4R,5S)-1-[[3-[[4-(cyclobutylmethyl)cyclohexyl]methyl]cyclobutyl]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-1-[[3-[[4-(cyclobutylmethyl)cyclohexyl]methyl]cyclobutyl]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R,5S)-1-[[3-[[4-(cyclobutylmethyl)cyclohexyl]methyl]cyclobutyl]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 167221670) is (1S,2R,3R,4R,5S)-1-[[3-[[4-(cyclobutylmethyl)cyclohexyl]methyl]cyclobutyl]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,4R,5S)-1-[[3-[[4-(cyclobutylmethyl)cyclohexyl]methyl]cyclobutyl]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R,5S)-1-[[3-[[4-(cyclobutylmethyl)cyclohexyl]methyl]cyclobutyl]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is O[C@@H]1[C@@H](Nc2cccc(C(F)(F)F)n2)[C@H]2OC[C@](CC3CC(CC4CCC(CC5CCC5)CC4)C3)(O2)[C@@H]1O.
What is the InChIKey of (1S,2R,3R,4R,5S)-1-[[3-[[4-(cyclobutylmethyl)cyclohexyl]methyl]cyclobutyl]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is RBJZXMWOISNKHF-WHOICWARSA-N. The full InChI is InChI=1S/C29H41F3N2O4/c30-29(31,32)22-5-2-6-23(33-22)34-24-25(35)26(36)28(16-37-27(24)38-28)15-21-13-20(14-21)12-19-9-7-18(8-10-19)11-17-3-1-4-17/h2,5-6,17-21,24-27,35-36H,1,3-4,7-16H2,(H,33,34)/t18?,19?,20?,21?,24-,25-,26-,27+,28+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-1-[[3-[[4-(cyclobutylmethyl)cyclohexyl]methyl]cyclobutyl]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-1-[[3-[[4-(cyclobutylmethyl)cyclohexyl]methyl]cyclobutyl]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 538.65 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S)-1-[[3-[[4-(cyclobutylmethyl)cyclohexyl]methyl]cyclobutyl]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 167221670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).