3-[(2R)-2-[6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidin-4-yl]propoxy]-4-[6-[(2R)-pent-4-en-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one

C30H34F6N4O5 — CID 144534852

IUPAC3-[(2R)-2-[6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidin-4-yl]propoxy]-4-[6-[(2R)-pent-4-en-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
SMILESC=CC[C@@H](C)c1cc(OC2CCC(=O)CC2OC[C@H](C)c2cc(OC3CCC(=O)CC3)nc(C(F)(F)F)n2)nc(C(F)(F)F)n1
InChIInChI=1S/C30H34F6N4O5/c1-4-5-16(2)21-13-26(40-27(37-21)29(31,32)33)45-23-11-8-19(42)12-24(23)43-15-17(3)22-14-25(39-28(38-22)30(34,35)36)44-20-9-6-18(41)7-10-20/h4,13-14,16-17,20,23-24H,1,5-12,15H2,2-3H3/t16-,17+,23?,24?/m1/s1
InChIKeyOSVGFQWITCKBSD-QHSAUOAWSA-N
MW644.61 g/mol
LogP6.56
Rot. Bonds11

About 3-[(2R)-2-[6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidin-4-yl]propoxy]-4-[6-[(2R)-pent-4-en-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one

3-[(2R)-2-[6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidin-4-yl]propoxy]-4-[6-[(2R)-pent-4-en-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one (PubChem CID 144534852) has the molecular formula C30H34F6N4O5 and a molecular weight of 644.61 g/mol. Its IUPAC name is 3-[(2R)-2-[6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidin-4-yl]propoxy]-4-[6-[(2R)-pent-4-en-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one.

Molecular Properties

Compound Name3-[(2R)-2-[6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidin-4-yl]propoxy]-4-[6-[(2R)-pent-4-en-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
PubChem CID144534852
Molecular FormulaC30H34F6N4O5
Molecular Weight644.61 g/mol
Exact Mass644.24
IUPAC Name3-[(2R)-2-[6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidin-4-yl]propoxy]-4-[6-[(2R)-pent-4-en-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
SMILESC=CC[C@@H](C)c1cc(OC2CCC(=O)CC2OC[C@H](C)c2cc(OC3CCC(=O)CC3)nc(C(F)(F)F)n2)nc(C(F)(F)F)n1
InChIInChI=1S/C30H34F6N4O5/c1-4-5-16(2)21-13-26(40-27(37-21)29(31,32)33)45-23-11-8-19(42)12-24(23)43-15-17(3)22-14-25(39-28(38-22)30(34,35)36)44-20-9-6-18(41)7-10-20/h4,13-14,16-17,20,23-24H,1,5-12,15H2,2-3H3/t16-,17+,23?,24?/m1/s1
InChIKeyOSVGFQWITCKBSD-QHSAUOAWSA-N
XLogP6.56
TPSA113.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.61
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidin-4-yl]propoxy]-4-[6-[(2R)-pent-4-en-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The IUPAC name of 3-[(2R)-2-[6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidin-4-yl]propoxy]-4-[6-[(2R)-pent-4-en-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one (CID 144534852) is 3-[(2R)-2-[6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidin-4-yl]propoxy]-4-[6-[(2R)-pent-4-en-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one.
What is the SMILES notation for 3-[(2R)-2-[6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidin-4-yl]propoxy]-4-[6-[(2R)-pent-4-en-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The canonical SMILES for 3-[(2R)-2-[6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidin-4-yl]propoxy]-4-[6-[(2R)-pent-4-en-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one is C=CC[C@@H](C)c1cc(OC2CCC(=O)CC2OC[C@H](C)c2cc(OC3CCC(=O)CC3)nc(C(F)(F)F)n2)nc(C(F)(F)F)n1.
What is the InChIKey of 3-[(2R)-2-[6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidin-4-yl]propoxy]-4-[6-[(2R)-pent-4-en-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The InChIKey is OSVGFQWITCKBSD-QHSAUOAWSA-N. The full InChI is InChI=1S/C30H34F6N4O5/c1-4-5-16(2)21-13-26(40-27(37-21)29(31,32)33)45-23-11-8-19(42)12-24(23)43-15-17(3)22-14-25(39-28(38-22)30(34,35)36)44-20-9-6-18(41)7-10-20/h4,13-14,16-17,20,23-24H,1,5-12,15H2,2-3H3/t16-,17+,23?,24?/m1/s1.
What are the key properties of 3-[(2R)-2-[6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidin-4-yl]propoxy]-4-[6-[(2R)-pent-4-en-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
3-[(2R)-2-[6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidin-4-yl]propoxy]-4-[6-[(2R)-pent-4-en-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one has a molecular weight of 644.61 g/mol, XLogP of 6.56, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidin-4-yl]propoxy]-4-[6-[(2R)-pent-4-en-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one is sourced from PubChem (CID 144534852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).