ethyl 1-[1-[5-chloro-2-(2-fluoro-4-piperazin-1-ylphenyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C28H30ClF4N5O2 — CID 163397064

IUPACethyl 1-[1-[5-chloro-2-(2-fluoro-4-piperazin-1-ylphenyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCNCC4)cc3F)C2)c1C(F)(F)F
InChIInChI=1S/C28H30ClF4N5O2/c1-2-40-27(39)23-16-35-38(26(23)28(31,32)33)20-4-3-11-37(17-20)25-14-18(29)5-7-22(25)21-8-6-19(15-24(21)30)36-12-9-34-10-13-36/h5-8,14-16,20,34H,2-4,9-13,17H2,1H3
InChIKeyBRDJVXQLRLZYIT-UHFFFAOYSA-N
MW580.03 g/mol
LogP5.79
Rot. Bonds6

About ethyl 1-[1-[5-chloro-2-(2-fluoro-4-piperazin-1-ylphenyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[1-[5-chloro-2-(2-fluoro-4-piperazin-1-ylphenyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 163397064) has the molecular formula C28H30ClF4N5O2 and a molecular weight of 580.03 g/mol. Its IUPAC name is ethyl 1-[1-[5-chloro-2-(2-fluoro-4-piperazin-1-ylphenyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[5-chloro-2-(2-fluoro-4-piperazin-1-ylphenyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID163397064
Molecular FormulaC28H30ClF4N5O2
Molecular Weight580.03 g/mol
Exact Mass579.20
IUPAC Nameethyl 1-[1-[5-chloro-2-(2-fluoro-4-piperazin-1-ylphenyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCNCC4)cc3F)C2)c1C(F)(F)F
InChIInChI=1S/C28H30ClF4N5O2/c1-2-40-27(39)23-16-35-38(26(23)28(31,32)33)20-4-3-11-37(17-20)25-14-18(29)5-7-22(25)21-8-6-19(15-24(21)30)36-12-9-34-10-13-36/h5-8,14-16,20,34H,2-4,9-13,17H2,1H3
InChIKeyBRDJVXQLRLZYIT-UHFFFAOYSA-N
XLogP5.79
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.03
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[1-[5-chloro-2-(3-fluoro-4-piperazin-1-ylphenyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163396914
ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163397074
propyl 4-[4-[4-chloro-2-[3-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate
CID 163397003
ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluorocyclopropanecarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163396996
1-[1-[5-chloro-2-(6-piperazin-1-yl-3-pyridinyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163396962
ethyl 1-[1-[5-chloro-2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylate
CID 163396841
1-[1-[5-chloro-2-[4-[4-(3,3-difluoropropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163397023
1-[1-[5-chloro-2-[4-(4-propan-2-yloxycarbonylpiperazin-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163396939
1-[1-[5-chloro-2-[4-[4-(cyclobutylmethoxycarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163396937
ethyl 1-[1-[5-chloro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylate;2,2,2-trifluoroacetic acid
CID 172763330
2-methylpentan-2-yl 4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-ethoxycarbonylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate
CID 167106418
1-[1-[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163396951

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[5-chloro-2-(2-fluoro-4-piperazin-1-ylphenyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-[5-chloro-2-(2-fluoro-4-piperazin-1-ylphenyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 163397064) is ethyl 1-[1-[5-chloro-2-(2-fluoro-4-piperazin-1-ylphenyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[5-chloro-2-(2-fluoro-4-piperazin-1-ylphenyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[5-chloro-2-(2-fluoro-4-piperazin-1-ylphenyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCNCC4)cc3F)C2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[1-[5-chloro-2-(2-fluoro-4-piperazin-1-ylphenyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is BRDJVXQLRLZYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF4N5O2/c1-2-40-27(39)23-16-35-38(26(23)28(31,32)33)20-4-3-11-37(17-20)25-14-18(29)5-7-22(25)21-8-6-19(15-24(21)30)36-12-9-34-10-13-36/h5-8,14-16,20,34H,2-4,9-13,17H2,1H3.
What are the key properties of ethyl 1-[1-[5-chloro-2-(2-fluoro-4-piperazin-1-ylphenyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[1-[5-chloro-2-(2-fluoro-4-piperazin-1-ylphenyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 580.03 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[5-chloro-2-(2-fluoro-4-piperazin-1-ylphenyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 163397064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).