N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide

C30H35F3N6O4 — CID 146361456

IUPACN-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)nc3OC)C[C@H]2CC)c(C(=O)NCCN)c1
InChIInChI=1S/C30H35F3N6O4/c1-4-20-18-38(29(41)22-9-11-25(30(31,32)33)37-28(22)42-3)15-16-39(20)24-10-8-19(17-23(24)26(40)35-14-12-34)21-7-6-13-36-27(21)43-5-2/h6-11,13,17,20H,4-5,12,14-16,18,34H2,1-3H3,(H,35,40)/t20-/m1/s1
InChIKeyTVECNCQSWUEUGG-HXUWFJFHSA-N
MW600.64 g/mol
LogP4.00
Rot. Bonds10

About N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide

N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide (PubChem CID 146361456) has the molecular formula C30H35F3N6O4 and a molecular weight of 600.64 g/mol. Its IUPAC name is N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide
PubChem CID146361456
Molecular FormulaC30H35F3N6O4
Molecular Weight600.64 g/mol
Exact Mass600.27
IUPAC NameN-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)nc3OC)C[C@H]2CC)c(C(=O)NCCN)c1
InChIInChI=1S/C30H35F3N6O4/c1-4-20-18-38(29(41)22-9-11-25(30(31,32)33)37-28(22)42-3)15-16-39(20)24-10-8-19(17-23(24)26(40)35-14-12-34)21-7-6-13-36-27(21)43-5-2/h6-11,13,17,20H,4-5,12,14-16,18,34H2,1-3H3,(H,35,40)/t20-/m1/s1
InChIKeyTVECNCQSWUEUGG-HXUWFJFHSA-N
XLogP4.00
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.64
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide?
The IUPAC name of N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide (CID 146361456) is N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)nc3OC)C[C@H]2CC)c(C(=O)NCCN)c1.
What is the InChIKey of N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide?
The InChIKey is TVECNCQSWUEUGG-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H35F3N6O4/c1-4-20-18-38(29(41)22-9-11-25(30(31,32)33)37-28(22)42-3)15-16-39(20)24-10-8-19(17-23(24)26(40)35-14-12-34)21-7-6-13-36-27(21)43-5-2/h6-11,13,17,20H,4-5,12,14-16,18,34H2,1-3H3,(H,35,40)/t20-/m1/s1.
What are the key properties of N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide?
N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide has a molecular weight of 600.64 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 146361456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).