1-N-[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide

C41H48F3N7O3 — CID 123757193

IUPAC1-N-[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide
SMILESCN1CCN(CCN(C)C(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)CC1
InChIInChI=1S/C41H48F3N7O3/c1-48-18-21-50(22-19-48)23-20-49(2)40(54)32-10-7-9-30(25-32)39(53)47-36-13-12-34(51-16-4-3-5-17-51)27-35(36)37-26-31(14-15-45-37)38(52)46-28-29-8-6-11-33(24-29)41(42,43)44/h6-15,24-27,38,46,52H,3-5,16-23,28H2,1-2H3,(H,47,53)
InChIKeyYSCIPKNRMASBTB-UHFFFAOYSA-N
MW743.88 g/mol
LogP6.11
Rot. Bonds12

About 1-N-[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide

1-N-[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide (PubChem CID 123757193) has the molecular formula C41H48F3N7O3 and a molecular weight of 743.88 g/mol. Its IUPAC name is 1-N-[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide
PubChem CID123757193
Molecular FormulaC41H48F3N7O3
Molecular Weight743.88 g/mol
Exact Mass743.38
IUPAC Name1-N-[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide
SMILESCN1CCN(CCN(C)C(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)CC1
InChIInChI=1S/C41H48F3N7O3/c1-48-18-21-50(22-19-48)23-20-49(2)40(54)32-10-7-9-30(25-32)39(53)47-36-13-12-34(51-16-4-3-5-17-51)27-35(36)37-26-31(14-15-45-37)38(52)46-28-29-8-6-11-33(24-29)41(42,43)44/h6-15,24-27,38,46,52H,3-5,16-23,28H2,1-2H3,(H,47,53)
InChIKeyYSCIPKNRMASBTB-UHFFFAOYSA-N
XLogP6.11
TPSA104.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.88
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-N-[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide with MolForge

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Related Compounds

US10377770, Example 9
CID 129271624
Plm IV inhibitor-1
CID 90655856
4'-(4-(4-Propionylpiperazin-1-yl)-3(trifluoromethyl)phenylamino)-3,6'-biquinoline-3'-carboxylic acid
CID 49783031
1-N-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 56649433
3-N-methyl-1-N-[4-[(2S)-2-methylpiperidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 56649434
1-N-[4-(4,4-dimethylpiperidin-1-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 56649435
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,5-dimethyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
CID 56847059
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
CID 56847316
3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
CID 56847440
N1-(4-(diethylamino)-2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)phenyl)-N3-methyl-N3-(2-morpholinoethyl)isophthalamide
CID 56952022
N1-(2-(4-((2-methoxyethyl)(methyl)carbamoyl)piperazin-1-yl)ethyl)-N1-methyl-N3-(4-(piperidin-1-yl)-2-(4-(3-(trifluoromethyl)benzylcarbamoyl)pyridin-2-yl)phenyl)isophthalamide
CID 56966216
3-[[3-[[4-Piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]phenyl]methoxymethyl]benzoic acid
CID 56966218

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide (CID 123757193) is 1-N-[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide is CN1CCN(CCN(C)C(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)CC1.
What is the InChIKey of 1-N-[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide?
The InChIKey is YSCIPKNRMASBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48F3N7O3/c1-48-18-21-50(22-19-48)23-20-49(2)40(54)32-10-7-9-30(25-32)39(53)47-36-13-12-34(51-16-4-3-5-17-51)27-35(36)37-26-31(14-15-45-37)38(52)46-28-29-8-6-11-33(24-29)41(42,43)44/h6-15,24-27,38,46,52H,3-5,16-23,28H2,1-2H3,(H,47,53).
What are the key properties of 1-N-[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide?
1-N-[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide has a molecular weight of 743.88 g/mol, XLogP of 6.11, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 123757193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).