N-[3-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C32H35ClF3N5O3 — CID 134139888

IUPACN-[3-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C32H35ClF3N5O3/c1-21-5-8-24(19-28(21)44-25-9-12-41(13-10-25)31(43)26-4-3-11-37-29(26)33)38-30(42)22-6-7-23(27(18-22)32(34,35)36)20-40-16-14-39(2)15-17-40/h3-8,11,18-19,25H,9-10,12-17,20H2,1-2H3,(H,38,42)
InChIKeyYASFNVFWEPJCJN-UHFFFAOYSA-N
MW630.11 g/mol
LogP5.75
Rot. Bonds7

About N-[3-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[3-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 134139888) has the molecular formula C32H35ClF3N5O3 and a molecular weight of 630.11 g/mol. Its IUPAC name is N-[3-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID134139888
Molecular FormulaC32H35ClF3N5O3
Molecular Weight630.11 g/mol
Exact Mass629.24
IUPAC NameN-[3-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C32H35ClF3N5O3/c1-21-5-8-24(19-28(21)44-25-9-12-41(13-10-25)31(43)26-4-3-11-37-29(26)33)38-30(42)22-6-7-23(27(18-22)32(34,35)36)20-40-16-14-39(2)15-17-40/h3-8,11,18-19,25H,9-10,12-17,20H2,1-2H3,(H,38,42)
InChIKeyYASFNVFWEPJCJN-UHFFFAOYSA-N
XLogP5.75
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.11
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 134139888) is N-[3-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cccnc2Cl)CC1.
What is the InChIKey of N-[3-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YASFNVFWEPJCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF3N5O3/c1-21-5-8-24(19-28(21)44-25-9-12-41(13-10-25)31(43)26-4-3-11-37-29(26)33)38-30(42)22-6-7-23(27(18-22)32(34,35)36)20-40-16-14-39(2)15-17-40/h3-8,11,18-19,25H,9-10,12-17,20H2,1-2H3,(H,38,42).
What are the key properties of N-[3-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[3-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 630.11 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134139888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).