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

C32H34ClF4N5O3 — CID 163396996

IUPACethyl 1-[1-[5-chloro-2-[4-[4-(2-fluorocyclopropanecarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(C(=O)C5CC5F)CC4)cc3)C2)c1C(F)(F)F
InChIInChI=1S/C32H34ClF4N5O3/c1-2-45-31(44)26-18-38-42(29(26)32(35,36)37)23-4-3-11-41(19-23)28-16-21(33)7-10-24(28)20-5-8-22(9-6-20)39-12-14-40(15-13-39)30(43)25-17-27(25)34/h5-10,16,18,23,25,27H,2-4,11-15,17,19H2,1H3
InChIKeyHDEGEBCSIHUPBT-UHFFFAOYSA-N
MW648.10 g/mol
LogP6.25
Rot. Bonds7

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

ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluorocyclopropanecarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 163396996) has the molecular formula C32H34ClF4N5O3 and a molecular weight of 648.10 g/mol. Its IUPAC name is ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluorocyclopropanecarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[5-chloro-2-[4-[4-(2-fluorocyclopropanecarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID163396996
Molecular FormulaC32H34ClF4N5O3
Molecular Weight648.10 g/mol
Exact Mass647.23
IUPAC Nameethyl 1-[1-[5-chloro-2-[4-[4-(2-fluorocyclopropanecarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(C(=O)C5CC5F)CC4)cc3)C2)c1C(F)(F)F
InChIInChI=1S/C32H34ClF4N5O3/c1-2-45-31(44)26-18-38-42(29(26)32(35,36)37)23-4-3-11-41(19-23)28-16-21(33)7-10-24(28)20-5-8-22(9-6-20)39-12-14-40(15-13-39)30(43)25-17-27(25)34/h5-10,16,18,23,25,27H,2-4,11-15,17,19H2,1H3
InChIKeyHDEGEBCSIHUPBT-UHFFFAOYSA-N
XLogP6.25
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.10
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluorocyclopropanecarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate with MolForge

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Related Compounds

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-fluoro-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163397074
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-propan-2-yloxycarbonylpiperazin-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163396939
ethyl 1-[1-[5-chloro-2-(2-fluoro-4-piperazin-1-ylphenyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163397064
1-[1-[5-chloro-2-[4-[4-(cyclobutylmethoxycarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163396937
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
ethyl 1-[1-[5-chloro-2-(3-fluoro-4-piperazin-1-ylphenyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163396914
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
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
1-[1-[5-chloro-2-[4-[4-(spiro[2.2]pentan-2-ylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 169225312
1-[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one
CID 167104531

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluorocyclopropanecarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of 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) is ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluorocyclopropanecarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluorocyclopropanecarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluorocyclopropanecarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(C(=O)C5CC5F)CC4)cc3)C2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluorocyclopropanecarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is HDEGEBCSIHUPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF4N5O3/c1-2-45-31(44)26-18-38-42(29(26)32(35,36)37)23-4-3-11-41(19-23)28-16-21(33)7-10-24(28)20-5-8-22(9-6-20)39-12-14-40(15-13-39)30(43)25-17-27(25)34/h5-10,16,18,23,25,27H,2-4,11-15,17,19H2,1H3.
What are the key properties of ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluorocyclopropanecarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluorocyclopropanecarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 648.10 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluorocyclopropanecarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 163396996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).