N-[6-[1-methyl-2-[4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide

About N-[6-[1-methyl-2-[4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide

N-[6-[1-methyl-2-[4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide (PubChem CID 87472195) has the molecular formula C36H30F7N5O4 and a molecular weight of 729.65 g/mol. Its IUPAC name is N-[6-[1-methyl-2-[4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name	N-[6-[1-methyl-2-[4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide
PubChem CID	87472195
Molecular Formula	C36H30F7N5O4
Molecular Weight	729.65 g/mol
Exact Mass	729.22
IUPAC Name	N-[6-[1-methyl-2-[4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILES	Cn1c(C(=O)N2CCN(Cc3ccc(OC(F)(F)C(F)F)cc3)CC2)cc2cc(Oc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cn3)ccc21
InChI	InChI=1S/C36H30F7N5O4/c1-46-29-12-11-28(51-31-13-8-26(20-44-31)45-32(49)23-4-6-25(7-5-23)35(39,40)41)18-24(29)19-30(46)33(50)48-16-14-47(15-17-48)21-22-2-9-27(10-3-22)52-36(42,43)34(37)38/h2-13,18-20,34H,14-17,21H2,1H3,(H,45,49)
InChIKey	KFPFDVBAFUKIPI-UHFFFAOYSA-N
XLogP	7.83
TPSA	88.93 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.65
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-methyl-2-[4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[6-[1-methyl-2-[4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide (CID 87472195) is N-[6-[1-methyl-2-[4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[6-[1-methyl-2-[4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[6-[1-methyl-2-[4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide is Cn1c(C(=O)N2CCN(Cc3ccc(OC(F)(F)C(F)F)cc3)CC2)cc2cc(Oc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cn3)ccc21.

What is the InChIKey of N-[6-[1-methyl-2-[4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide?

The InChIKey is KFPFDVBAFUKIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F7N5O4/c1-46-29-12-11-28(51-31-13-8-26(20-44-31)45-32(49)23-4-6-25(7-5-23)35(39,40)41)18-24(29)19-30(46)33(50)48-16-14-47(15-17-48)21-22-2-9-27(10-3-22)52-36(42,43)34(37)38/h2-13,18-20,34H,14-17,21H2,1H3,(H,45,49).

What are the key properties of N-[6-[1-methyl-2-[4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide?

N-[6-[1-methyl-2-[4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide has a molecular weight of 729.65 g/mol, XLogP of 7.83, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[1-methyl-2-[4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 87472195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).