5-[5-[(4-butyl-2-fluorophenyl)-difluoromethoxy]-2-pyridinyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]pyrimidine

C28H19F10N3O2 — CID 89280401

IUPAC5-[5-[(4-butyl-2-fluorophenyl)-difluoromethoxy]-2-pyridinyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]pyrimidine
SMILESCCCCc1ccc(C(F)(F)Oc2ccc(-c3cnc(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)nc3)nc2)c(F)c1
InChIInChI=1S/C28H19F10N3O2/c1-2-3-4-15-5-7-19(20(29)9-15)27(35,36)42-17-6-8-23(39-14-17)16-12-40-25(41-13-16)28(37,38)43-18-10-21(30)24(22(31)11-18)26(32,33)34/h5-14H,2-4H2,1H3
InChIKeyUDPPTPBSUZSTPF-UHFFFAOYSA-N
MW619.46 g/mol
LogP8.57
Rot. Bonds10

About 5-[5-[(4-butyl-2-fluorophenyl)-difluoromethoxy]-2-pyridinyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]pyrimidine

5-[5-[(4-butyl-2-fluorophenyl)-difluoromethoxy]-2-pyridinyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]pyrimidine (PubChem CID 89280401) has the molecular formula C28H19F10N3O2 and a molecular weight of 619.46 g/mol. Its IUPAC name is 5-[5-[(4-butyl-2-fluorophenyl)-difluoromethoxy]-2-pyridinyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]pyrimidine.

Molecular Properties

Compound Name5-[5-[(4-butyl-2-fluorophenyl)-difluoromethoxy]-2-pyridinyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]pyrimidine
PubChem CID89280401
Molecular FormulaC28H19F10N3O2
Molecular Weight619.46 g/mol
Exact Mass619.13
IUPAC Name5-[5-[(4-butyl-2-fluorophenyl)-difluoromethoxy]-2-pyridinyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]pyrimidine
SMILESCCCCc1ccc(C(F)(F)Oc2ccc(-c3cnc(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)nc3)nc2)c(F)c1
InChIInChI=1S/C28H19F10N3O2/c1-2-3-4-15-5-7-19(20(29)9-15)27(35,36)42-17-6-8-23(39-14-17)16-12-40-25(41-13-16)28(37,38)43-18-10-21(30)24(22(31)11-18)26(32,33)34/h5-14H,2-4H2,1H3
InChIKeyUDPPTPBSUZSTPF-UHFFFAOYSA-N
XLogP8.57
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.46
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene
CID 54461993
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]phenyl]-3-fluorophenyl]-5-pentylpyridine
CID 58383742
2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine
CID 58383638
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene
CID 22440512
5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene
CID 90293801
5-[[4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 129037507
1-[4-[4-(4-chloro-3-fluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-2-fluorobenzene
CID 59328367
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59329443
5-(4-butyl-2-fluorophenyl)-2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036919
2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methylpyridine
CID 90210819
2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene
CID 58471577
5-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3-fluorophenyl]-1,3-difluorobenzene
CID 90179489

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-butyl-2-fluorophenyl)-difluoromethoxy]-2-pyridinyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]pyrimidine?
The IUPAC name of 5-[5-[(4-butyl-2-fluorophenyl)-difluoromethoxy]-2-pyridinyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]pyrimidine (CID 89280401) is 5-[5-[(4-butyl-2-fluorophenyl)-difluoromethoxy]-2-pyridinyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]pyrimidine.
What is the SMILES notation for 5-[5-[(4-butyl-2-fluorophenyl)-difluoromethoxy]-2-pyridinyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]pyrimidine?
The canonical SMILES for 5-[5-[(4-butyl-2-fluorophenyl)-difluoromethoxy]-2-pyridinyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]pyrimidine is CCCCc1ccc(C(F)(F)Oc2ccc(-c3cnc(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)nc3)nc2)c(F)c1.
What is the InChIKey of 5-[5-[(4-butyl-2-fluorophenyl)-difluoromethoxy]-2-pyridinyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]pyrimidine?
The InChIKey is UDPPTPBSUZSTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F10N3O2/c1-2-3-4-15-5-7-19(20(29)9-15)27(35,36)42-17-6-8-23(39-14-17)16-12-40-25(41-13-16)28(37,38)43-18-10-21(30)24(22(31)11-18)26(32,33)34/h5-14H,2-4H2,1H3.
What are the key properties of 5-[5-[(4-butyl-2-fluorophenyl)-difluoromethoxy]-2-pyridinyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]pyrimidine?
5-[5-[(4-butyl-2-fluorophenyl)-difluoromethoxy]-2-pyridinyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]pyrimidine has a molecular weight of 619.46 g/mol, XLogP of 8.57, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-butyl-2-fluorophenyl)-difluoromethoxy]-2-pyridinyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]pyrimidine is sourced from PubChem (CID 89280401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).