2-methylpentan-2-yl 4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-ethoxycarbonylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate

C35H44ClF2N5O4 — CID 167106418

IUPAC2-methylpentan-2-yl 4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-ethoxycarbonylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate
SMILESCCCC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc(Cl)cc3N3CCCC(n4ncc(C(=O)OCC)c4C(F)F)C3)cc2)CC1
InChIInChI=1S/C35H44ClF2N5O4/c1-5-15-35(3,4)47-34(45)41-19-17-40(18-20-41)26-12-9-24(10-13-26)28-14-11-25(36)21-30(28)42-16-7-8-27(23-42)43-31(32(37)38)29(22-39-43)33(44)46-6-2/h9-14,21-22,27,32H,5-8,15-20,23H2,1-4H3
InChIKeyHQUIVHMLJGLBIS-UHFFFAOYSA-N
MW672.22 g/mol
LogP8.00
Rot. Bonds10

About 2-methylpentan-2-yl 4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-ethoxycarbonylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate

2-methylpentan-2-yl 4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-ethoxycarbonylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate (PubChem CID 167106418) has the molecular formula C35H44ClF2N5O4 and a molecular weight of 672.22 g/mol. Its IUPAC name is 2-methylpentan-2-yl 4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-ethoxycarbonylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpentan-2-yl 4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-ethoxycarbonylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate
PubChem CID167106418
Molecular FormulaC35H44ClF2N5O4
Molecular Weight672.22 g/mol
Exact Mass671.30
IUPAC Name2-methylpentan-2-yl 4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-ethoxycarbonylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate
SMILESCCCC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc(Cl)cc3N3CCCC(n4ncc(C(=O)OCC)c4C(F)F)C3)cc2)CC1
InChIInChI=1S/C35H44ClF2N5O4/c1-5-15-35(3,4)47-34(45)41-19-17-40(18-20-41)26-12-9-24(10-13-26)28-14-11-25(36)21-30(28)42-16-7-8-27(23-42)43-31(32(37)38)29(22-39-43)33(44)46-6-2/h9-14,21-22,27,32H,5-8,15-20,23H2,1-4H3
InChIKeyHQUIVHMLJGLBIS-UHFFFAOYSA-N
XLogP8.00
TPSA80.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.22
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-methylpentan-2-yl 4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-ethoxycarbonylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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-[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
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
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
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-[[(1R,2R)-2-fluorocyclopropyl]methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
CID 163396734
[4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone
CID 167104624

Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-2-yl 4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-ethoxycarbonylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of 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) is 2-methylpentan-2-yl 4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-ethoxycarbonylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpentan-2-yl 4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-ethoxycarbonylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylpentan-2-yl 4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-ethoxycarbonylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate is CCCC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc(Cl)cc3N3CCCC(n4ncc(C(=O)OCC)c4C(F)F)C3)cc2)CC1.
What is the InChIKey of 2-methylpentan-2-yl 4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-ethoxycarbonylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate?
The InChIKey is HQUIVHMLJGLBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClF2N5O4/c1-5-15-35(3,4)47-34(45)41-19-17-40(18-20-41)26-12-9-24(10-13-26)28-14-11-25(36)21-30(28)42-16-7-8-27(23-42)43-31(32(37)38)29(22-39-43)33(44)46-6-2/h9-14,21-22,27,32H,5-8,15-20,23H2,1-4H3.
What are the key properties of 2-methylpentan-2-yl 4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-ethoxycarbonylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate?
2-methylpentan-2-yl 4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-ethoxycarbonylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate has a molecular weight of 672.22 g/mol, XLogP of 8.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-2-yl 4-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-ethoxycarbonylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 167106418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).