(Z)-but-2-enedioic acid;N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-N-methyl-4-(trifluoromethyl)benzamide

About (Z)-but-2-enedioic acid;N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-N-methyl-4-(trifluoromethyl)benzamide

(Z)-but-2-enedioic acid;N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-N-methyl-4-(trifluoromethyl)benzamide (PubChem CID 25256149) has the molecular formula C40H36F5N5O8 and a molecular weight of 809.75 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-N-methyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name	(Z)-but-2-enedioic acid;N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-N-methyl-4-(trifluoromethyl)benzamide
PubChem CID	25256149
Molecular Formula	C40H36F5N5O8
Molecular Weight	809.75 g/mol
Exact Mass	809.25
IUPAC Name	(Z)-but-2-enedioic acid;N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-N-methyl-4-(trifluoromethyl)benzamide
SMILES	CN(C(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Oc2ccc3c(c2)cc(C(=O)N2CCN(Cc4ccc(OC(F)F)cc4)CC2)n3C)nc1.O=C(O)/C=C\C(=O)O
InChI	InChI=1S/C36H32F5N5O4.C4H4O4/c1-43(33(47)24-5-7-26(8-6-24)36(39,40)41)27-9-14-32(42-21-27)49-29-12-13-30-25(19-29)20-31(44(30)2)34(48)46-17-15-45(16-18-46)22-23-3-10-28(11-4-23)50-35(37)38;5-3(6)1-2-4(7)8/h3-14,19-21,35H,15-18,22H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey	KWSLCZKPAQCYPG-BTJKTKAUSA-N
XLogP	6.93
TPSA	154.74 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	11
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.75
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-N-methyl-4-(trifluoromethyl)benzamide?

The IUPAC name of (Z)-but-2-enedioic acid;N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-N-methyl-4-(trifluoromethyl)benzamide (CID 25256149) is (Z)-but-2-enedioic acid;N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-N-methyl-4-(trifluoromethyl)benzamide.

What is the SMILES notation for (Z)-but-2-enedioic acid;N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-N-methyl-4-(trifluoromethyl)benzamide?

The canonical SMILES for (Z)-but-2-enedioic acid;N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-N-methyl-4-(trifluoromethyl)benzamide is CN(C(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Oc2ccc3c(c2)cc(C(=O)N2CCN(Cc4ccc(OC(F)F)cc4)CC2)n3C)nc1.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-N-methyl-4-(trifluoromethyl)benzamide?

The InChIKey is KWSLCZKPAQCYPG-BTJKTKAUSA-N. The full InChI is InChI=1S/C36H32F5N5O4.C4H4O4/c1-43(33(47)24-5-7-26(8-6-24)36(39,40)41)27-9-14-32(42-21-27)49-29-12-13-30-25(19-29)20-31(44(30)2)34(48)46-17-15-45(16-18-46)22-23-3-10-28(11-4-23)50-35(37)38;5-3(6)1-2-4(7)8/h3-14,19-21,35H,15-18,22H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-N-methyl-4-(trifluoromethyl)benzamide?

(Z)-but-2-enedioic acid;N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-N-methyl-4-(trifluoromethyl)benzamide has a molecular weight of 809.75 g/mol, XLogP of 6.93, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-N-methyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 25256149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).