ethyl 2-[[4-[[2-[3-(4-chloro-3-fluorophenyl)pyrazol-1-yl]acetyl]amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate

C28H31ClFN5O4 — CID 3719905

IUPACethyl 2-[[4-[[2-[3-(4-chloro-3-fluorophenyl)pyrazol-1-yl]acetyl]amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)C1(NC(=O)Cn2ccc(-c3ccc(Cl)c(F)c3)n2)CCNCC1
InChIInChI=1S/C28H31ClFN5O4/c1-2-39-26(37)24(16-19-6-4-3-5-7-19)32-27(38)28(11-13-31-14-12-28)33-25(36)18-35-15-10-23(34-35)20-8-9-21(29)22(30)17-20/h3-10,15,17,24,31H,2,11-14,16,18H2,1H3,(H,32,38)(H,33,36)
InChIKeyISIPWFNNMQVOLG-UHFFFAOYSA-N
MW556.04 g/mol
LogP2.87
Rot. Bonds10

About ethyl 2-[[4-[[2-[3-(4-chloro-3-fluorophenyl)pyrazol-1-yl]acetyl]amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate

ethyl 2-[[4-[[2-[3-(4-chloro-3-fluorophenyl)pyrazol-1-yl]acetyl]amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate (PubChem CID 3719905) has the molecular formula C28H31ClFN5O4 and a molecular weight of 556.04 g/mol. Its IUPAC name is ethyl 2-[[4-[[2-[3-(4-chloro-3-fluorophenyl)pyrazol-1-yl]acetyl]amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[[2-[3-(4-chloro-3-fluorophenyl)pyrazol-1-yl]acetyl]amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate
PubChem CID3719905
Molecular FormulaC28H31ClFN5O4
Molecular Weight556.04 g/mol
Exact Mass555.20
IUPAC Nameethyl 2-[[4-[[2-[3-(4-chloro-3-fluorophenyl)pyrazol-1-yl]acetyl]amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)C1(NC(=O)Cn2ccc(-c3ccc(Cl)c(F)c3)n2)CCNCC1
InChIInChI=1S/C28H31ClFN5O4/c1-2-39-26(37)24(16-19-6-4-3-5-7-19)32-27(38)28(11-13-31-14-12-28)33-25(36)18-35-15-10-23(34-35)20-8-9-21(29)22(30)17-20/h3-10,15,17,24,31H,2,11-14,16,18H2,1H3,(H,32,38)(H,33,36)
InChIKeyISIPWFNNMQVOLG-UHFFFAOYSA-N
XLogP2.87
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.04
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[2-[3-(4-chloro-3-fluorophenyl)pyrazol-1-yl]acetyl]amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[[4-[[2-[3-(4-chloro-3-fluorophenyl)pyrazol-1-yl]acetyl]amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate (CID 3719905) is ethyl 2-[[4-[[2-[3-(4-chloro-3-fluorophenyl)pyrazol-1-yl]acetyl]amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[[4-[[2-[3-(4-chloro-3-fluorophenyl)pyrazol-1-yl]acetyl]amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[[4-[[2-[3-(4-chloro-3-fluorophenyl)pyrazol-1-yl]acetyl]amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)C1(NC(=O)Cn2ccc(-c3ccc(Cl)c(F)c3)n2)CCNCC1.
What is the InChIKey of ethyl 2-[[4-[[2-[3-(4-chloro-3-fluorophenyl)pyrazol-1-yl]acetyl]amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is ISIPWFNNMQVOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN5O4/c1-2-39-26(37)24(16-19-6-4-3-5-7-19)32-27(38)28(11-13-31-14-12-28)33-25(36)18-35-15-10-23(34-35)20-8-9-21(29)22(30)17-20/h3-10,15,17,24,31H,2,11-14,16,18H2,1H3,(H,32,38)(H,33,36).
What are the key properties of ethyl 2-[[4-[[2-[3-(4-chloro-3-fluorophenyl)pyrazol-1-yl]acetyl]amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate?
ethyl 2-[[4-[[2-[3-(4-chloro-3-fluorophenyl)pyrazol-1-yl]acetyl]amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 556.04 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[2-[3-(4-chloro-3-fluorophenyl)pyrazol-1-yl]acetyl]amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 3719905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).