ethyl 1-[1-[5-chloro-2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylate

C30H34ClF4N5O2 — CID 163396841

About ethyl 1-[1-[5-chloro-2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylate

ethyl 1-[1-[5-chloro-2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylate (PubChem CID 163396841) has the molecular formula C30H34ClF4N5O2 and a molecular weight of 608.08 g/mol. Its IUPAC name is ethyl 1-[1-[5-chloro-2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[1-[5-chloro-2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylate
• PubChem CID: 163396841
• Molecular Formula: C30H34ClF4N5O2
• Molecular Weight: 608.08 g/mol
• Exact Mass: 607.23
• IUPAC Name: ethyl 1-[1-[5-chloro-2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(CC(F)F)CC4)cc3)C2)c1C(F)F
• InChI: InChI=1S/C30H34ClF4N5O2/c1-2-42-30(41)25-17-36-40(28(25)29(34)35)23-4-3-11-39(18-23)26-16-21(31)7-10-24(26)20-5-8-22(9-6-20)38-14-12-37(13-15-38)19-27(32)33/h5-10,16-17,23,27,29H,2-4,11-15,18-19H2,1H3
• InChIKey: VLLXKIUAARDRFN-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 53.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.08
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[5-chloro-2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylate?

The IUPAC name of 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) is ethyl 1-[1-[5-chloro-2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[1-[5-chloro-2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[1-[5-chloro-2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(CC(F)F)CC4)cc3)C2)c1C(F)F.

What is the InChIKey of ethyl 1-[1-[5-chloro-2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylate?

The InChIKey is VLLXKIUAARDRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF4N5O2/c1-2-42-30(41)25-17-36-40(28(25)29(34)35)23-4-3-11-39(18-23)26-16-21(31)7-10-24(26)20-5-8-22(9-6-20)38-14-12-37(13-15-38)19-27(32)33/h5-10,16-17,23,27,29H,2-4,11-15,18-19H2,1H3.

What are the key properties of ethyl 1-[1-[5-chloro-2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylate?

ethyl 1-[1-[5-chloro-2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylate has a molecular weight of 608.08 g/mol, XLogP of 6.55, 9 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-(2,2-difluoroethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 163396841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).