(2S)-2-[[(E)-3-(4-chlorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide

C29H30ClF3N6O4 — CID 147575620

IUPAC(2S)-2-[[(E)-3-(4-chlorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide
SMILESO=C(/C=C/C1=CCC(Cl)C=C1)N[C@@H](Cc1ccccn1)C(=O)NCC(=O)N1CCC(Oc2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C29H30ClF3N6O4/c30-20-7-4-19(5-8-20)6-9-25(40)38-23(15-21-3-1-2-12-34-21)28(42)35-17-27(41)39-13-10-22(11-14-39)43-26-16-24(29(31,32)33)36-18-37-26/h1-7,9,12,16,18,20,22-23H,8,10-11,13-15,17H2,(H,35,42)(H,38,40)/b9-6+/t20?,23-/m0/s1
InChIKeyFVKKCLJSRGWCAT-FZMZHNFGSA-N
MW619.04 g/mol
LogP3.15
Rot. Bonds10

About (2S)-2-[[(E)-3-(4-chlorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide

(2S)-2-[[(E)-3-(4-chlorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide (PubChem CID 147575620) has the molecular formula C29H30ClF3N6O4 and a molecular weight of 619.04 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(4-chlorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(4-chlorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide
PubChem CID147575620
Molecular FormulaC29H30ClF3N6O4
Molecular Weight619.04 g/mol
Exact Mass618.20
IUPAC Name(2S)-2-[[(E)-3-(4-chlorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide
SMILESO=C(/C=C/C1=CCC(Cl)C=C1)N[C@@H](Cc1ccccn1)C(=O)NCC(=O)N1CCC(Oc2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C29H30ClF3N6O4/c30-20-7-4-19(5-8-20)6-9-25(40)38-23(15-21-3-1-2-12-34-21)28(42)35-17-27(41)39-13-10-22(11-14-39)43-26-16-24(29(31,32)33)36-18-37-26/h1-7,9,12,16,18,20,22-23H,8,10-11,13-15,17H2,(H,35,42)(H,38,40)/b9-6+/t20?,23-/m0/s1
InChIKeyFVKKCLJSRGWCAT-FZMZHNFGSA-N
XLogP3.15
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.04
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(4-chlorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide?
The IUPAC name of (2S)-2-[[(E)-3-(4-chlorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide (CID 147575620) is (2S)-2-[[(E)-3-(4-chlorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[(E)-3-(4-chlorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[(E)-3-(4-chlorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide is O=C(/C=C/C1=CCC(Cl)C=C1)N[C@@H](Cc1ccccn1)C(=O)NCC(=O)N1CCC(Oc2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of (2S)-2-[[(E)-3-(4-chlorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide?
The InChIKey is FVKKCLJSRGWCAT-FZMZHNFGSA-N. The full InChI is InChI=1S/C29H30ClF3N6O4/c30-20-7-4-19(5-8-20)6-9-25(40)38-23(15-21-3-1-2-12-34-21)28(42)35-17-27(41)39-13-10-22(11-14-39)43-26-16-24(29(31,32)33)36-18-37-26/h1-7,9,12,16,18,20,22-23H,8,10-11,13-15,17H2,(H,35,42)(H,38,40)/b9-6+/t20?,23-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(4-chlorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide?
(2S)-2-[[(E)-3-(4-chlorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide has a molecular weight of 619.04 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(4-chlorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide is sourced from PubChem (CID 147575620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).