[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]-difluoromethoxy]-2,6-difluorophenyl]-(3,4,5-trifluorophenyl)methanone

C35H29F9N2O2 — CID 58383657

IUPAC[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]-difluoromethoxy]-2,6-difluorophenyl]-(3,4,5-trifluorophenyl)methanone
SMILESCCCCCC1CCC(c2cnc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(C(=O)c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C35H29F9N2O2/c1-2-3-4-5-18-6-8-19(9-7-18)22-16-45-34(46-17-22)21-12-26(38)31(27(39)13-21)35(43,44)48-23-14-24(36)30(25(37)15-23)33(47)20-10-28(40)32(42)29(41)11-20/h10-19H,2-9H2,1H3
InChIKeyWBTVADRYRFGAQV-UHFFFAOYSA-N
MW680.61 g/mol
LogP10.33
Rot. Bonds11

About [4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]-difluoromethoxy]-2,6-difluorophenyl]-(3,4,5-trifluorophenyl)methanone

[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]-difluoromethoxy]-2,6-difluorophenyl]-(3,4,5-trifluorophenyl)methanone (PubChem CID 58383657) has the molecular formula C35H29F9N2O2 and a molecular weight of 680.61 g/mol. Its IUPAC name is [4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]-difluoromethoxy]-2,6-difluorophenyl]-(3,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]-difluoromethoxy]-2,6-difluorophenyl]-(3,4,5-trifluorophenyl)methanone
PubChem CID58383657
Molecular FormulaC35H29F9N2O2
Molecular Weight680.61 g/mol
Exact Mass680.21
IUPAC Name[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]-difluoromethoxy]-2,6-difluorophenyl]-(3,4,5-trifluorophenyl)methanone
SMILESCCCCCC1CCC(c2cnc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(C(=O)c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C35H29F9N2O2/c1-2-3-4-5-18-6-8-19(9-7-18)22-16-45-34(46-17-22)21-12-26(38)31(27(39)13-21)35(43,44)48-23-14-24(36)30(25(37)15-23)33(47)20-10-28(40)32(42)29(41)11-20/h10-19H,2-9H2,1H3
InChIKeyWBTVADRYRFGAQV-UHFFFAOYSA-N
XLogP10.33
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.61
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]-difluoromethoxy]-2,6-difluorophenyl]-(3,4,5-trifluorophenyl)methanone?
The IUPAC name of [4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]-difluoromethoxy]-2,6-difluorophenyl]-(3,4,5-trifluorophenyl)methanone (CID 58383657) is [4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]-difluoromethoxy]-2,6-difluorophenyl]-(3,4,5-trifluorophenyl)methanone.
What is the SMILES notation for [4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]-difluoromethoxy]-2,6-difluorophenyl]-(3,4,5-trifluorophenyl)methanone?
The canonical SMILES for [4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]-difluoromethoxy]-2,6-difluorophenyl]-(3,4,5-trifluorophenyl)methanone is CCCCCC1CCC(c2cnc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(C(=O)c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1.
What is the InChIKey of [4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]-difluoromethoxy]-2,6-difluorophenyl]-(3,4,5-trifluorophenyl)methanone?
The InChIKey is WBTVADRYRFGAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F9N2O2/c1-2-3-4-5-18-6-8-19(9-7-18)22-16-45-34(46-17-22)21-12-26(38)31(27(39)13-21)35(43,44)48-23-14-24(36)30(25(37)15-23)33(47)20-10-28(40)32(42)29(41)11-20/h10-19H,2-9H2,1H3.
What are the key properties of [4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]-difluoromethoxy]-2,6-difluorophenyl]-(3,4,5-trifluorophenyl)methanone?
[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]-difluoromethoxy]-2,6-difluorophenyl]-(3,4,5-trifluorophenyl)methanone has a molecular weight of 680.61 g/mol, XLogP of 10.33, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]-difluoromethoxy]-2,6-difluorophenyl]-(3,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 58383657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).