N-[6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide

C38H41F3N6O2 — CID 11628928

IUPACN-[6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESCN(c1ccc(N2CCC(CC(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C38H41F3N6O2/c1-44(35-16-11-32(26-42-35)43-37(49)30-7-9-31(10-8-30)38(39,40)41)33-12-14-34(15-13-33)46-19-17-28(18-20-46)25-36(48)47-23-21-45(22-24-47)27-29-5-3-2-4-6-29/h2-16,26,28H,17-25,27H2,1H3,(H,43,49)
InChIKeyNZCQKHCIACPOEP-UHFFFAOYSA-N
MW670.78 g/mol
LogP7.07
Rot. Bonds9

About N-[6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide

N-[6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide (PubChem CID 11628928) has the molecular formula C38H41F3N6O2 and a molecular weight of 670.78 g/mol. Its IUPAC name is N-[6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide
PubChem CID11628928
Molecular FormulaC38H41F3N6O2
Molecular Weight670.78 g/mol
Exact Mass670.32
IUPAC NameN-[6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESCN(c1ccc(N2CCC(CC(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C38H41F3N6O2/c1-44(35-16-11-32(26-42-35)43-37(49)30-7-9-31(10-8-30)38(39,40)41)33-12-14-34(15-13-33)46-19-17-28(18-20-46)25-36(48)47-23-21-45(22-24-47)27-29-5-3-2-4-6-29/h2-16,26,28H,17-25,27H2,1H3,(H,43,49)
InChIKeyNZCQKHCIACPOEP-UHFFFAOYSA-N
XLogP7.07
TPSA72.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.78
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide (CID 11628928) is N-[6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide is CN(c1ccc(N2CCC(CC(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of N-[6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The InChIKey is NZCQKHCIACPOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3N6O2/c1-44(35-16-11-32(26-42-35)43-37(49)30-7-9-31(10-8-30)38(39,40)41)33-12-14-34(15-13-33)46-19-17-28(18-20-46)25-36(48)47-23-21-45(22-24-47)27-29-5-3-2-4-6-29/h2-16,26,28H,17-25,27H2,1H3,(H,43,49).
What are the key properties of N-[6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
N-[6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide has a molecular weight of 670.78 g/mol, XLogP of 7.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 11628928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).