N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-4-oxidopiperazin-4-ium-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-fluoro-N-methyl-4-(trifluoromethyl)benzamide

C36H31F6N5O5 — CID 87489529

IUPACN-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-4-oxidopiperazin-4-ium-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-fluoro-N-methyl-4-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc(Oc2ccc3cc(C(=O)N4CC[N+]([O-])(Cc5ccc(OC(F)F)cc5)CC4)n(C)c3c2)nc1
InChIInChI=1S/C36H31F6N5O5/c1-44(33(48)28-11-6-24(18-29(28)37)36(40,41)42)25-7-12-32(43-20-25)51-27-10-5-23-17-31(45(2)30(23)19-27)34(49)46-13-15-47(50,16-14-46)21-22-3-8-26(9-4-22)52-35(38)39/h3-12,17-20,35H,13-16,21H2,1-2H3
InChIKeyNFELLZLBACLRCB-UHFFFAOYSA-N
MW727.66 g/mol
LogP7.37
Rot. Bonds9

About N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-4-oxidopiperazin-4-ium-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-fluoro-N-methyl-4-(trifluoromethyl)benzamide

N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-4-oxidopiperazin-4-ium-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-fluoro-N-methyl-4-(trifluoromethyl)benzamide (PubChem CID 87489529) has the molecular formula C36H31F6N5O5 and a molecular weight of 727.66 g/mol. Its IUPAC name is N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-4-oxidopiperazin-4-ium-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-fluoro-N-methyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-4-oxidopiperazin-4-ium-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-fluoro-N-methyl-4-(trifluoromethyl)benzamide
PubChem CID87489529
Molecular FormulaC36H31F6N5O5
Molecular Weight727.66 g/mol
Exact Mass727.22
IUPAC NameN-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-4-oxidopiperazin-4-ium-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-fluoro-N-methyl-4-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc(Oc2ccc3cc(C(=O)N4CC[N+]([O-])(Cc5ccc(OC(F)F)cc5)CC4)n(C)c3c2)nc1
InChIInChI=1S/C36H31F6N5O5/c1-44(33(48)28-11-6-24(18-29(28)37)36(40,41)42)25-7-12-32(43-20-25)51-27-10-5-23-17-31(45(2)30(23)19-27)34(49)46-13-15-47(50,16-14-46)21-22-3-8-26(9-4-22)52-35(38)39/h3-12,17-20,35H,13-16,21H2,1-2H3
InChIKeyNFELLZLBACLRCB-UHFFFAOYSA-N
XLogP7.37
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.66
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-4-oxidopiperazin-4-ium-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-fluoro-N-methyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-4-oxidopiperazin-4-ium-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-fluoro-N-methyl-4-(trifluoromethyl)benzamide (CID 87489529) is N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-4-oxidopiperazin-4-ium-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-fluoro-N-methyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-4-oxidopiperazin-4-ium-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-fluoro-N-methyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-4-oxidopiperazin-4-ium-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-fluoro-N-methyl-4-(trifluoromethyl)benzamide is CN(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc(Oc2ccc3cc(C(=O)N4CC[N+]([O-])(Cc5ccc(OC(F)F)cc5)CC4)n(C)c3c2)nc1.
What is the InChIKey of N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-4-oxidopiperazin-4-ium-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-fluoro-N-methyl-4-(trifluoromethyl)benzamide?
The InChIKey is NFELLZLBACLRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F6N5O5/c1-44(33(48)28-11-6-24(18-29(28)37)36(40,41)42)25-7-12-32(43-20-25)51-27-10-5-23-17-31(45(2)30(23)19-27)34(49)46-13-15-47(50,16-14-46)21-22-3-8-26(9-4-22)52-35(38)39/h3-12,17-20,35H,13-16,21H2,1-2H3.
What are the key properties of N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-4-oxidopiperazin-4-ium-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-fluoro-N-methyl-4-(trifluoromethyl)benzamide?
N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-4-oxidopiperazin-4-ium-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-fluoro-N-methyl-4-(trifluoromethyl)benzamide has a molecular weight of 727.66 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-4-oxidopiperazin-4-ium-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-fluoro-N-methyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 87489529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).