(2S)-N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-[[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropanamide

C29H28ClF3N6O4 — CID 89401697

IUPAC(2S)-N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-[[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropanamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC(=O)[C@H](Cc1ccccn1)NCC(=O)N1CCC(Oc2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C29H28ClF3N6O4/c30-20-7-4-19(5-8-20)6-9-25(40)38-28(42)23(15-21-3-1-2-12-34-21)35-17-27(41)39-13-10-22(11-14-39)43-26-16-24(29(31,32)33)36-18-37-26/h1-9,12,16,18,22-23,35H,10-11,13-15,17H2,(H,38,40,42)/b9-6+/t23-/m0/s1
InChIKeyIYZKDGLVZXFHPC-CJHOVAGGSA-N
MW617.03 g/mol
LogP3.47
Rot. Bonds10

About (2S)-N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-[[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropanamide

(2S)-N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-[[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropanamide (PubChem CID 89401697) has the molecular formula C29H28ClF3N6O4 and a molecular weight of 617.03 g/mol. Its IUPAC name is (2S)-N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-[[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-[[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropanamide
PubChem CID89401697
Molecular FormulaC29H28ClF3N6O4
Molecular Weight617.03 g/mol
Exact Mass616.18
IUPAC Name(2S)-N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-[[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropanamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC(=O)[C@H](Cc1ccccn1)NCC(=O)N1CCC(Oc2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C29H28ClF3N6O4/c30-20-7-4-19(5-8-20)6-9-25(40)38-28(42)23(15-21-3-1-2-12-34-21)35-17-27(41)39-13-10-22(11-14-39)43-26-16-24(29(31,32)33)36-18-37-26/h1-9,12,16,18,22-23,35H,10-11,13-15,17H2,(H,38,40,42)/b9-6+/t23-/m0/s1
InChIKeyIYZKDGLVZXFHPC-CJHOVAGGSA-N
XLogP3.47
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.03
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-[[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-[[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropanamide?
The IUPAC name of (2S)-N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-[[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropanamide (CID 89401697) is (2S)-N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-[[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropanamide.
What is the SMILES notation for (2S)-N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-[[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropanamide?
The canonical SMILES for (2S)-N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-[[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropanamide is O=C(/C=C/c1ccc(Cl)cc1)NC(=O)[C@H](Cc1ccccn1)NCC(=O)N1CCC(Oc2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of (2S)-N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-[[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropanamide?
The InChIKey is IYZKDGLVZXFHPC-CJHOVAGGSA-N. The full InChI is InChI=1S/C29H28ClF3N6O4/c30-20-7-4-19(5-8-20)6-9-25(40)38-28(42)23(15-21-3-1-2-12-34-21)35-17-27(41)39-13-10-22(11-14-39)43-26-16-24(29(31,32)33)36-18-37-26/h1-9,12,16,18,22-23,35H,10-11,13-15,17H2,(H,38,40,42)/b9-6+/t23-/m0/s1.
What are the key properties of (2S)-N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-[[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropanamide?
(2S)-N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-[[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropanamide has a molecular weight of 617.03 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-[[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropanamide is sourced from PubChem (CID 89401697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).