[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]methanone

C35H30F8N2O2 — CID 58383445

IUPAC[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]methanone
SMILESCCCCCC1CCC(c2cnc(-c3ccc(C(=O)c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C35H30F8N2O2/c1-2-3-4-5-19-6-8-20(9-7-19)23-17-44-34(45-18-23)21-10-11-25(26(36)12-21)33(46)22-13-27(37)31(28(38)14-22)35(42,43)47-24-15-29(39)32(41)30(40)16-24/h10-20H,2-9H2,1H3
InChIKeyWCPFHYHALAKHED-UHFFFAOYSA-N
MW662.62 g/mol
LogP10.19
Rot. Bonds11

About [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]methanone

[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]methanone (PubChem CID 58383445) has the molecular formula C35H30F8N2O2 and a molecular weight of 662.62 g/mol. Its IUPAC name is [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]methanone
PubChem CID58383445
Molecular FormulaC35H30F8N2O2
Molecular Weight662.62 g/mol
Exact Mass662.22
IUPAC Name[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]methanone
SMILESCCCCCC1CCC(c2cnc(-c3ccc(C(=O)c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C35H30F8N2O2/c1-2-3-4-5-19-6-8-20(9-7-19)23-17-44-34(45-18-23)21-10-11-25(26(36)12-21)33(46)22-13-27(37)31(28(38)14-22)35(42,43)47-24-15-29(39)32(41)30(40)16-24/h10-20H,2-9H2,1H3
InChIKeyWCPFHYHALAKHED-UHFFFAOYSA-N
XLogP10.19
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.62
LogP ≤ 510.19
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-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]methanone?
The IUPAC name of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]methanone (CID 58383445) is [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]methanone.
What is the SMILES notation for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]methanone?
The canonical SMILES for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]methanone is CCCCCC1CCC(c2cnc(-c3ccc(C(=O)c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1.
What is the InChIKey of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]methanone?
The InChIKey is WCPFHYHALAKHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F8N2O2/c1-2-3-4-5-19-6-8-20(9-7-19)23-17-44-34(45-18-23)21-10-11-25(26(36)12-21)33(46)22-13-27(37)31(28(38)14-22)35(42,43)47-24-15-29(39)32(41)30(40)16-24/h10-20H,2-9H2,1H3.
What are the key properties of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]methanone?
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]methanone has a molecular weight of 662.62 g/mol, XLogP of 10.19, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]methanone is sourced from PubChem (CID 58383445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).