(2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[11-(triazol-1-yl)undecoxymethyl]oxane-3,4-diol

C24H36ClF3N6O4 — CID 175827991

IUPAC(2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[11-(triazol-1-yl)undecoxymethyl]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cc(Cl)nc(C(F)(F)F)n2)CO[C@@H]1COCCCCCCCCCCCn1ccnn1
InChIInChI=1S/C24H36ClF3N6O4/c25-19-14-20(32-23(31-19)24(26,27)28)30-17-15-38-18(22(36)21(17)35)16-37-13-9-7-5-3-1-2-4-6-8-11-34-12-10-29-33-34/h10,12,14,17-18,21-22,35-36H,1-9,11,13,15-16H2,(H,30,31,32)/t17-,18+,21+,22-/m0/s1
InChIKeyNGVIDYUGLZKZNB-KKXYHZGYSA-N
MW565.04 g/mol
LogP3.87
Rot. Bonds16

About (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[11-(triazol-1-yl)undecoxymethyl]oxane-3,4-diol

(2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[11-(triazol-1-yl)undecoxymethyl]oxane-3,4-diol (PubChem CID 175827991) has the molecular formula C24H36ClF3N6O4 and a molecular weight of 565.04 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[11-(triazol-1-yl)undecoxymethyl]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[11-(triazol-1-yl)undecoxymethyl]oxane-3,4-diol
PubChem CID175827991
Molecular FormulaC24H36ClF3N6O4
Molecular Weight565.04 g/mol
Exact Mass564.24
IUPAC Name(2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[11-(triazol-1-yl)undecoxymethyl]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cc(Cl)nc(C(F)(F)F)n2)CO[C@@H]1COCCCCCCCCCCCn1ccnn1
InChIInChI=1S/C24H36ClF3N6O4/c25-19-14-20(32-23(31-19)24(26,27)28)30-17-15-38-18(22(36)21(17)35)16-37-13-9-7-5-3-1-2-4-6-8-11-34-12-10-29-33-34/h10,12,14,17-18,21-22,35-36H,1-9,11,13,15-16H2,(H,30,31,32)/t17-,18+,21+,22-/m0/s1
InChIKeyNGVIDYUGLZKZNB-KKXYHZGYSA-N
XLogP3.87
TPSA127.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.04
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[11-(triazol-1-yl)undecoxymethyl]oxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[11-(triazol-1-yl)undecoxymethyl]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[11-(triazol-1-yl)undecoxymethyl]oxane-3,4-diol (CID 175827991) is (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[11-(triazol-1-yl)undecoxymethyl]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[11-(triazol-1-yl)undecoxymethyl]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[11-(triazol-1-yl)undecoxymethyl]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Nc2cc(Cl)nc(C(F)(F)F)n2)CO[C@@H]1COCCCCCCCCCCCn1ccnn1.
What is the InChIKey of (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[11-(triazol-1-yl)undecoxymethyl]oxane-3,4-diol?
The InChIKey is NGVIDYUGLZKZNB-KKXYHZGYSA-N. The full InChI is InChI=1S/C24H36ClF3N6O4/c25-19-14-20(32-23(31-19)24(26,27)28)30-17-15-38-18(22(36)21(17)35)16-37-13-9-7-5-3-1-2-4-6-8-11-34-12-10-29-33-34/h10,12,14,17-18,21-22,35-36H,1-9,11,13,15-16H2,(H,30,31,32)/t17-,18+,21+,22-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[11-(triazol-1-yl)undecoxymethyl]oxane-3,4-diol?
(2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[11-(triazol-1-yl)undecoxymethyl]oxane-3,4-diol has a molecular weight of 565.04 g/mol, XLogP of 3.87, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[11-(triazol-1-yl)undecoxymethyl]oxane-3,4-diol is sourced from PubChem (CID 175827991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).