4-[[2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-5-hydroxypentanamide

C22H29ClFN3O4 — CID 164532124

IUPAC4-[[2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-5-hydroxypentanamide
SMILESCCNC(=O)CCC(CO)NC(=O)C(CC1CC1)NC(=O)/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C22H29ClFN3O4/c1-2-25-20(29)10-8-17(13-28)26-22(31)19(11-14-3-4-14)27-21(30)9-6-15-5-7-16(23)12-18(15)24/h5-7,9,12,14,17,19,28H,2-4,8,10-11,13H2,1H3,(H,25,29)(H,26,31)(H,27,30)/b9-6+
InChIKeyQTPGKDWWVQTYDB-RMKNXTFCSA-N
MW453.94 g/mol
LogP2.17
Rot. Bonds12

About 4-[[2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-5-hydroxypentanamide

4-[[2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-5-hydroxypentanamide (PubChem CID 164532124) has the molecular formula C22H29ClFN3O4 and a molecular weight of 453.94 g/mol. Its IUPAC name is 4-[[2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-5-hydroxypentanamide.

Molecular Properties

Compound Name4-[[2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-5-hydroxypentanamide
PubChem CID164532124
Molecular FormulaC22H29ClFN3O4
Molecular Weight453.94 g/mol
Exact Mass453.18
IUPAC Name4-[[2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-5-hydroxypentanamide
SMILESCCNC(=O)CCC(CO)NC(=O)C(CC1CC1)NC(=O)/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C22H29ClFN3O4/c1-2-25-20(29)10-8-17(13-28)26-22(31)19(11-14-3-4-14)27-21(30)9-6-15-5-7-16(23)12-18(15)24/h5-7,9,12,14,17,19,28H,2-4,8,10-11,13H2,1H3,(H,25,29)(H,26,31)(H,27,30)/b9-6+
InChIKeyQTPGKDWWVQTYDB-RMKNXTFCSA-N
XLogP2.17
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.94
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-5-hydroxypentanamide?
The IUPAC name of 4-[[2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-5-hydroxypentanamide (CID 164532124) is 4-[[2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-5-hydroxypentanamide.
What is the SMILES notation for 4-[[2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-5-hydroxypentanamide?
The canonical SMILES for 4-[[2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-5-hydroxypentanamide is CCNC(=O)CCC(CO)NC(=O)C(CC1CC1)NC(=O)/C=C/c1ccc(Cl)cc1F.
What is the InChIKey of 4-[[2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-5-hydroxypentanamide?
The InChIKey is QTPGKDWWVQTYDB-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H29ClFN3O4/c1-2-25-20(29)10-8-17(13-28)26-22(31)19(11-14-3-4-14)27-21(30)9-6-15-5-7-16(23)12-18(15)24/h5-7,9,12,14,17,19,28H,2-4,8,10-11,13H2,1H3,(H,25,29)(H,26,31)(H,27,30)/b9-6+.
What are the key properties of 4-[[2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-5-hydroxypentanamide?
4-[[2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-5-hydroxypentanamide has a molecular weight of 453.94 g/mol, XLogP of 2.17, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-5-hydroxypentanamide is sourced from PubChem (CID 164532124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).