N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide

C27H25ClF3N5O2 — CID 58674383

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide
SMILESCN(C)Cc1cnc(-c2cc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccn2)[nH]1
InChIInChI=1S/C27H25ClF3N5O2/c1-36(2)16-19-15-33-26(35-19)24-14-21(10-11-32-24)38-20-5-3-4-17(12-20)6-9-25(37)34-18-7-8-23(28)22(13-18)27(29,30)31/h3-5,7-8,10-15H,6,9,16H2,1-2H3,(H,33,35)(H,34,37)
InChIKeyHGGSGOACPMFQOI-UHFFFAOYSA-N
MW543.98 g/mol
LogP6.57
Rot. Bonds9

About N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide (PubChem CID 58674383) has the molecular formula C27H25ClF3N5O2 and a molecular weight of 543.98 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide
PubChem CID58674383
Molecular FormulaC27H25ClF3N5O2
Molecular Weight543.98 g/mol
Exact Mass543.16
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide
SMILESCN(C)Cc1cnc(-c2cc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccn2)[nH]1
InChIInChI=1S/C27H25ClF3N5O2/c1-36(2)16-19-15-33-26(35-19)24-14-21(10-11-32-24)38-20-5-3-4-17(12-20)6-9-25(37)34-18-7-8-23(28)22(13-18)27(29,30)31/h3-5,7-8,10-15H,6,9,16H2,1-2H3,(H,33,35)(H,34,37)
InChIKeyHGGSGOACPMFQOI-UHFFFAOYSA-N
XLogP6.57
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.98
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide (CID 58674383) is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide is CN(C)Cc1cnc(-c2cc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccn2)[nH]1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide?
The InChIKey is HGGSGOACPMFQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N5O2/c1-36(2)16-19-15-33-26(35-19)24-14-21(10-11-32-24)38-20-5-3-4-17(12-20)6-9-25(37)34-18-7-8-23(28)22(13-18)27(29,30)31/h3-5,7-8,10-15H,6,9,16H2,1-2H3,(H,33,35)(H,34,37).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide has a molecular weight of 543.98 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide is sourced from PubChem (CID 58674383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).