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

C33H37ClF5N5O5 — CID 172763330

IUPACethyl 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
SMILESCCOC(=O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(C5COC5)CC4)cc3)C2)c1C(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H36ClF2N5O3.C2HF3O2/c1-2-42-31(40)27-17-35-39(29(27)30(33)34)24-4-3-11-38(18-24)28-16-22(32)7-10-26(28)21-5-8-23(9-6-21)36-12-14-37(15-13-36)25-19-41-20-25;3-2(4,5)1(6)7/h5-10,16-17,24-25,30H,2-4,11-15,18-20H2,1H3;(H,6,7)
InChIKeyLZFLTHDPYYNSCF-UHFFFAOYSA-N
MW714.13 g/mol
LogP6.31
Rot. Bonds8

About 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

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 (PubChem CID 172763330) has the molecular formula C33H37ClF5N5O5 and a molecular weight of 714.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID172763330
Molecular FormulaC33H37ClF5N5O5
Molecular Weight714.13 g/mol
Exact Mass713.24
IUPAC Nameethyl 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
SMILESCCOC(=O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(C5COC5)CC4)cc3)C2)c1C(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H36ClF2N5O3.C2HF3O2/c1-2-42-31(40)27-17-35-39(29(27)30(33)34)24-4-3-11-38(18-24)28-16-22(32)7-10-26(28)21-5-8-23(9-6-21)36-12-14-37(15-13-36)25-19-41-20-25;3-2(4,5)1(6)7/h5-10,16-17,24-25,30H,2-4,11-15,18-20H2,1H3;(H,6,7)
InChIKeyLZFLTHDPYYNSCF-UHFFFAOYSA-N
XLogP6.31
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.13
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

1-[1-[5-chloro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid
CID 163396812
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
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-(2-fluoro-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163397074
1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid
CID 163396769
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-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
CID 163396768
bis(1-[1-[5-chloro-2-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid);1-[(3R)-1-[5-chloro-2-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
CID 167539365
propyl 4-[4-[4-chloro-2-[3-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate
CID 163397003
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
1-[1-[5-chloro-2-[4-[4-[[(1R,2R)-2-fluorocyclopropyl]methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
CID 163396734
1-[1-[5-chloro-2-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(1-fluoroethyl)pyrazole-4-carboxylic acid
CID 167711127

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(C5COC5)CC4)cc3)C2)c1C(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is LZFLTHDPYYNSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClF2N5O3.C2HF3O2/c1-2-42-31(40)27-17-35-39(29(27)30(33)34)24-4-3-11-38(18-24)28-16-22(32)7-10-26(28)21-5-8-23(9-6-21)36-12-14-37(15-13-36)25-19-41-20-25;3-2(4,5)1(6)7/h5-10,16-17,24-25,30H,2-4,11-15,18-20H2,1H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 714.13 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172763330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).