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

C37H33F6N5O4 — CID 87470728

IUPAC2-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESCc1cc(C(F)(F)F)ccc1C(=O)Nc1ccc(Oc2ccc3cc(C(=O)N4CCN(Cc5ccc(OCC(F)(F)F)cc5)CC4)n(C)c3c2)nc1
InChIInChI=1S/C37H33F6N5O4/c1-23-17-26(37(41,42)43)6-11-30(23)34(49)45-27-7-12-33(44-20-27)52-29-10-5-25-18-32(46(2)31(25)19-29)35(50)48-15-13-47(14-16-48)21-24-3-8-28(9-4-24)51-22-36(38,39)40/h3-12,17-20H,13-16,21-22H2,1-2H3,(H,45,49)
InChIKeyKGOVBYFHMVBHJU-UHFFFAOYSA-N
MW725.69 g/mol
LogP7.84
Rot. Bonds9

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

2-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide (PubChem CID 87470728) has the molecular formula C37H33F6N5O4 and a molecular weight of 725.69 g/mol. Its IUPAC name is 2-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide
PubChem CID87470728
Molecular FormulaC37H33F6N5O4
Molecular Weight725.69 g/mol
Exact Mass725.24
IUPAC Name2-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESCc1cc(C(F)(F)F)ccc1C(=O)Nc1ccc(Oc2ccc3cc(C(=O)N4CCN(Cc5ccc(OCC(F)(F)F)cc5)CC4)n(C)c3c2)nc1
InChIInChI=1S/C37H33F6N5O4/c1-23-17-26(37(41,42)43)6-11-30(23)34(49)45-27-7-12-33(44-20-27)52-29-10-5-25-18-32(46(2)31(25)19-29)35(50)48-15-13-47(14-16-48)21-24-3-8-28(9-4-24)51-22-36(38,39)40/h3-12,17-20H,13-16,21-22H2,1-2H3,(H,45,49)
InChIKeyKGOVBYFHMVBHJU-UHFFFAOYSA-N
XLogP7.84
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.69
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,2,2-trifluoroacetate; 4-{4-[({1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-1H-indol-2-yl}formamido)methyl]phenyl}-1-methylpyridin-1-ium
CID 23646527
4-[4-[(2,4-difluorophenyl)methoxy]-3-fluorophenyl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
CID 90675379
1-(2,2-difluoroethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide
CID 162661678
1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate
CID 10940660
7-[4-[4-[1-[(2-fluorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 71151767
7-[4-[4-[1-[(3-fluorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 71151924
7-[4-[4-[1-[(4-fluorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 71152026
(6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperidin-1-yl)methyl]piperazin-2-one
CID 122600659
1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide;2,2,2-trifluoroacetate
CID 23646526
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-N,N-dimethylindole-2-carboxamide
CID 44385091
(6-methoxy-1H-indol-2-yl)-[4-(2-pyridin-3-yloxyethyl)piperazin-1-yl]methanone
CID 71724964
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 73351000

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide (CID 87470728) is 2-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide is Cc1cc(C(F)(F)F)ccc1C(=O)Nc1ccc(Oc2ccc3cc(C(=O)N4CCN(Cc5ccc(OCC(F)(F)F)cc5)CC4)n(C)c3c2)nc1.
What is the InChIKey of 2-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The InChIKey is KGOVBYFHMVBHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F6N5O4/c1-23-17-26(37(41,42)43)6-11-30(23)34(49)45-27-7-12-33(44-20-27)52-29-10-5-25-18-32(46(2)31(25)19-29)35(50)48-15-13-47(14-16-48)21-24-3-8-28(9-4-24)51-22-36(38,39)40/h3-12,17-20H,13-16,21-22H2,1-2H3,(H,45,49).
What are the key properties of 2-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide?
2-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide has a molecular weight of 725.69 g/mol, XLogP of 7.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 87470728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).