(E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid

C20H19Cl2N3O3 — CID 68965253

IUPAC(E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(NC2CCN(C(=O)c3cccc(Cl)c3)CC2)c(Cl)c1
InChIInChI=1S/C20H19Cl2N3O3/c21-15-3-1-2-14(11-15)20(28)25-8-6-16(7-9-25)24-19-17(22)10-13(12-23-19)4-5-18(26)27/h1-5,10-12,16H,6-9H2,(H,23,24)(H,26,27)/b5-4+
InChIKeyOKIWXYMEODGEIZ-SNAWJCMRSA-N
MW420.30 g/mol
LogP4.20
Rot. Bonds5

About (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid

(E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 68965253) has the molecular formula C20H19Cl2N3O3 and a molecular weight of 420.30 g/mol. Its IUPAC name is (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID68965253
Molecular FormulaC20H19Cl2N3O3
Molecular Weight420.30 g/mol
Exact Mass419.08
IUPAC Name(E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(NC2CCN(C(=O)c3cccc(Cl)c3)CC2)c(Cl)c1
InChIInChI=1S/C20H19Cl2N3O3/c21-15-3-1-2-14(11-15)20(28)25-8-6-16(7-9-25)24-19-17(22)10-13(12-23-19)4-5-18(26)27/h1-5,10-12,16H,6-9H2,(H,23,24)(H,26,27)/b5-4+
InChIKeyOKIWXYMEODGEIZ-SNAWJCMRSA-N
XLogP4.20
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636945
ethyl (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate
CID 140500617
(E)-3-[5-chloro-6-[[(3R)-1-(3-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636106
3-[6-[(1-benzoylpiperidin-4-yl)amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 90967564
(E)-3-[5-chloro-6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid
CID 68964760
3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid
CID 68962538
3-[6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68960944
3-[6-[(4-tert-butylcyclohexyl)amino]-5-chloro-3-pyridinyl]prop-2-enoic acid
CID 68964926
(E)-3-[5-chloro-6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87636579
(E)-3-[5-chloro-6-[[1-(3-methylbut-2-enyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 69349971
3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68963293
3-[5-chloro-6-[[(3R)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 90712877

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid (CID 68965253) is (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1cnc(NC2CCN(C(=O)c3cccc(Cl)c3)CC2)c(Cl)c1.
What is the InChIKey of (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is OKIWXYMEODGEIZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3/c21-15-3-1-2-14(11-15)20(28)25-8-6-16(7-9-25)24-19-17(22)10-13(12-23-19)4-5-18(26)27/h1-5,10-12,16H,6-9H2,(H,23,24)(H,26,27)/b5-4+.
What are the key properties of (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 420.30 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68965253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).