N-[1-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]azepan-4-yl]indol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide

C27H26F4N4O2 — CID 44528372

IUPACN-[1-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]azepan-4-yl]indol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc3c(ccn3C3CCCN(Cc4ccc(C(F)(F)F)cc4F)CC3)c2)no1
InChIInChI=1S/C27H26F4N4O2/c1-17-13-24(33-37-17)26(36)32-21-6-7-25-18(14-21)8-12-35(25)22-3-2-10-34(11-9-22)16-19-4-5-20(15-23(19)28)27(29,30)31/h4-8,12-15,22H,2-3,9-11,16H2,1H3,(H,32,36)
InChIKeyREMGAUDCEZSMLC-UHFFFAOYSA-N
MW514.52 g/mol
LogP6.58
Rot. Bonds5

About N-[1-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]azepan-4-yl]indol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[1-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]azepan-4-yl]indol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 44528372) has the molecular formula C27H26F4N4O2 and a molecular weight of 514.52 g/mol. Its IUPAC name is N-[1-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]azepan-4-yl]indol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]azepan-4-yl]indol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID44528372
Molecular FormulaC27H26F4N4O2
Molecular Weight514.52 g/mol
Exact Mass514.20
IUPAC NameN-[1-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]azepan-4-yl]indol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc3c(ccn3C3CCCN(Cc4ccc(C(F)(F)F)cc4F)CC3)c2)no1
InChIInChI=1S/C27H26F4N4O2/c1-17-13-24(33-37-17)26(36)32-21-6-7-25-18(14-21)8-12-35(25)22-3-2-10-34(11-9-22)16-19-4-5-20(15-23(19)28)27(29,30)31/h4-8,12-15,22H,2-3,9-11,16H2,1H3,(H,32,36)
InChIKeyREMGAUDCEZSMLC-UHFFFAOYSA-N
XLogP6.58
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.52
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]azepan-4-yl]indol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]azepan-4-yl]indol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 44528372) is N-[1-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]azepan-4-yl]indol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]azepan-4-yl]indol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]azepan-4-yl]indol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc3c(ccn3C3CCCN(Cc4ccc(C(F)(F)F)cc4F)CC3)c2)no1.
What is the InChIKey of N-[1-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]azepan-4-yl]indol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is REMGAUDCEZSMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O2/c1-17-13-24(33-37-17)26(36)32-21-6-7-25-18(14-21)8-12-35(25)22-3-2-10-34(11-9-22)16-19-4-5-20(15-23(19)28)27(29,30)31/h4-8,12-15,22H,2-3,9-11,16H2,1H3,(H,32,36).
What are the key properties of N-[1-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]azepan-4-yl]indol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[1-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]azepan-4-yl]indol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 514.52 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]azepan-4-yl]indol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 44528372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).