(3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol

C28H41F3N2O3 — CID 167221664

IUPAC(3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2cccc(C(F)(F)F)n2)COC(C2CCC(CC3CCC(C4CCCC4)CC3)C2)[C@@H]1O
InChIInChI=1S/C28H41F3N2O3/c29-28(30,31)23-6-3-7-24(33-23)32-22-16-36-27(26(35)25(22)34)21-13-10-18(15-21)14-17-8-11-20(12-9-17)19-4-1-2-5-19/h3,6-7,17-22,25-27,34-35H,1-2,4-5,8-16H2,(H,32,33)/t17?,18?,20?,21?,22-,25+,26+,27?/m0/s1
InChIKeyKLAJKGIHNLVILJ-QYXVDWAHSA-N
MW510.64 g/mol
LogP5.80
Rot. Bonds6

About (3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol

(3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol (PubChem CID 167221664) has the molecular formula C28H41F3N2O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is (3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
PubChem CID167221664
Molecular FormulaC28H41F3N2O3
Molecular Weight510.64 g/mol
Exact Mass510.31
IUPAC Name(3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2cccc(C(F)(F)F)n2)COC(C2CCC(CC3CCC(C4CCCC4)CC3)C2)[C@@H]1O
InChIInChI=1S/C28H41F3N2O3/c29-28(30,31)23-6-3-7-24(33-23)32-22-16-36-27(26(35)25(22)34)21-13-10-18(15-21)14-17-8-11-20(12-9-17)19-4-1-2-5-19/h3,6-7,17-22,25-27,34-35H,1-2,4-5,8-16H2,(H,32,33)/t17?,18?,20?,21?,22-,25+,26+,27?/m0/s1
InChIKeyKLAJKGIHNLVILJ-QYXVDWAHSA-N
XLogP5.80
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The IUPAC name of (3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol (CID 167221664) is (3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol.
What is the SMILES notation for (3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The canonical SMILES for (3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol is O[C@@H]1[C@@H](Nc2cccc(C(F)(F)F)n2)COC(C2CCC(CC3CCC(C4CCCC4)CC3)C2)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The InChIKey is KLAJKGIHNLVILJ-QYXVDWAHSA-N. The full InChI is InChI=1S/C28H41F3N2O3/c29-28(30,31)23-6-3-7-24(33-23)32-22-16-36-27(26(35)25(22)34)21-13-10-18(15-21)14-17-8-11-20(12-9-17)19-4-1-2-5-19/h3,6-7,17-22,25-27,34-35H,1-2,4-5,8-16H2,(H,32,33)/t17?,18?,20?,21?,22-,25+,26+,27?/m0/s1.
What are the key properties of (3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
(3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol has a molecular weight of 510.64 g/mol, XLogP of 5.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).