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

C30H36F3N7O3 — CID 146361393

IUPACN-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(methylamino)-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)nc3NC)C[C@H]2CC)c(C(=O)NCCN)c1
InChIInChI=1S/C30H36F3N7O3/c1-4-20-18-39(29(42)22-9-11-25(30(31,32)33)38-26(22)35-3)15-16-40(20)24-10-8-19(17-23(24)27(41)36-14-12-34)21-7-6-13-37-28(21)43-5-2/h6-11,13,17,20H,4-5,12,14-16,18,34H2,1-3H3,(H,35,38)(H,36,41)/t20-/m1/s1
InChIKeyCDXXHESBBCJGLS-HXUWFJFHSA-N
MW599.66 g/mol
LogP4.03
Rot. Bonds10

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

N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(methylamino)-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide (PubChem CID 146361393) has the molecular formula C30H36F3N7O3 and a molecular weight of 599.66 g/mol. Its IUPAC name is N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(methylamino)-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-(methylamino)-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide
PubChem CID146361393
Molecular FormulaC30H36F3N7O3
Molecular Weight599.66 g/mol
Exact Mass599.28
IUPAC NameN-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(methylamino)-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)nc3NC)C[C@H]2CC)c(C(=O)NCCN)c1
InChIInChI=1S/C30H36F3N7O3/c1-4-20-18-39(29(42)22-9-11-25(30(31,32)33)38-26(22)35-3)15-16-40(20)24-10-8-19(17-23(24)27(41)36-14-12-34)21-7-6-13-37-28(21)43-5-2/h6-11,13,17,20H,4-5,12,14-16,18,34H2,1-3H3,(H,35,38)(H,36,41)/t20-/m1/s1
InChIKeyCDXXHESBBCJGLS-HXUWFJFHSA-N
XLogP4.03
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.66
LogP ≤ 54.03
H-Bond Donors ≤ 53
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-(methylamino)-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-(methylamino)-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide (CID 146361393) is N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(methylamino)-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-(methylamino)-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-(methylamino)-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)nc3NC)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-(methylamino)-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide?
The InChIKey is CDXXHESBBCJGLS-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H36F3N7O3/c1-4-20-18-39(29(42)22-9-11-25(30(31,32)33)38-26(22)35-3)15-16-40(20)24-10-8-19(17-23(24)27(41)36-14-12-34)21-7-6-13-37-28(21)43-5-2/h6-11,13,17,20H,4-5,12,14-16,18,34H2,1-3H3,(H,35,38)(H,36,41)/t20-/m1/s1.
What are the key properties of N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(methylamino)-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide?
N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(methylamino)-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide has a molecular weight of 599.66 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 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-(methylamino)-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 146361393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).