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

C29H32F4N6O3 — CID 146361425

IUPACN-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[5-fluoro-3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ncc(F)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCN)c1
InChIInChI=1S/C29H32F4N6O3/c1-3-20-17-38(28(41)25-23(29(31,32)33)15-19(30)16-37-25)12-13-39(20)24-8-7-18(14-22(24)26(40)35-11-9-34)21-6-5-10-36-27(21)42-4-2/h5-8,10,14-16,20H,3-4,9,11-13,17,34H2,1-2H3,(H,35,40)/t20-/m1/s1
InChIKeySOSLKDNGHFVFDS-HXUWFJFHSA-N
MW588.61 g/mol
LogP4.13
Rot. Bonds9

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

N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[5-fluoro-3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]benzamide (PubChem CID 146361425) has the molecular formula C29H32F4N6O3 and a molecular weight of 588.61 g/mol. Its IUPAC name is N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[5-fluoro-3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[5-fluoro-3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]benzamide
PubChem CID146361425
Molecular FormulaC29H32F4N6O3
Molecular Weight588.61 g/mol
Exact Mass588.25
IUPAC NameN-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[5-fluoro-3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ncc(F)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCN)c1
InChIInChI=1S/C29H32F4N6O3/c1-3-20-17-38(28(41)25-23(29(31,32)33)15-19(30)16-37-25)12-13-39(20)24-8-7-18(14-22(24)26(40)35-11-9-34)21-6-5-10-36-27(21)42-4-2/h5-8,10,14-16,20H,3-4,9,11-13,17,34H2,1-2H3,(H,35,40)/t20-/m1/s1
InChIKeySOSLKDNGHFVFDS-HXUWFJFHSA-N
XLogP4.13
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.61
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[5-fluoro-3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]benzamide?
The IUPAC name of N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[5-fluoro-3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]benzamide (CID 146361425) is N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[5-fluoro-3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[5-fluoro-3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[5-fluoro-3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]benzamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ncc(F)cc3C(F)(F)F)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-[5-fluoro-3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]benzamide?
The InChIKey is SOSLKDNGHFVFDS-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H32F4N6O3/c1-3-20-17-38(28(41)25-23(29(31,32)33)15-19(30)16-37-25)12-13-39(20)24-8-7-18(14-22(24)26(40)35-11-9-34)21-6-5-10-36-27(21)42-4-2/h5-8,10,14-16,20H,3-4,9,11-13,17,34H2,1-2H3,(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-[5-fluoro-3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]benzamide?
N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[5-fluoro-3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]benzamide has a molecular weight of 588.61 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-[5-fluoro-3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 146361425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).