[1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-(piperidin-4-ylmethyl)carbamic acid;hydrochloride

C25H28Cl2F2N4O3 — CID 68908566

About [1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-(piperidin-4-ylmethyl)carbamic acid;hydrochloride

[1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-(piperidin-4-ylmethyl)carbamic acid;hydrochloride (PubChem CID 68908566) has the molecular formula C25H28Cl2F2N4O3 and a molecular weight of 541.43 g/mol. Its IUPAC name is [1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-(piperidin-4-ylmethyl)carbamic acid;hydrochloride.

Molecular Properties

• Compound Name: [1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-(piperidin-4-ylmethyl)carbamic acid;hydrochloride
• PubChem CID: 68908566
• Molecular Formula: C25H28Cl2F2N4O3
• Molecular Weight: 541.43 g/mol
• Exact Mass: 540.15
• IUPAC Name: [1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-(piperidin-4-ylmethyl)carbamic acid;hydrochloride
• SMILES: Cc1cc(N(CC2CCNCC2)C(=O)O)nn1Cc1cc(Cl)ccc1OCc1ccc(F)cc1F.Cl
• InChI: InChI=1S/C25H27ClF2N4O3.ClH/c1-16-10-24(31(25(33)34)13-17-6-8-29-9-7-17)30-32(16)14-19-11-20(26)3-5-23(19)35-15-18-2-4-21(27)12-22(18)28;/h2-5,10-12,17,29H,6-9,13-15H2,1H3,(H,33,34);1H
• InChIKey: IVIITVCNFGKIEV-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 79.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.43
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-(piperidin-4-ylmethyl)carbamic acid;hydrochloride?

The IUPAC name of [1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-(piperidin-4-ylmethyl)carbamic acid;hydrochloride (CID 68908566) is [1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-(piperidin-4-ylmethyl)carbamic acid;hydrochloride.

What is the SMILES notation for [1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-(piperidin-4-ylmethyl)carbamic acid;hydrochloride?

The canonical SMILES for [1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-(piperidin-4-ylmethyl)carbamic acid;hydrochloride is Cc1cc(N(CC2CCNCC2)C(=O)O)nn1Cc1cc(Cl)ccc1OCc1ccc(F)cc1F.Cl.

What is the InChIKey of [1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-(piperidin-4-ylmethyl)carbamic acid;hydrochloride?

The InChIKey is IVIITVCNFGKIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N4O3.ClH/c1-16-10-24(31(25(33)34)13-17-6-8-29-9-7-17)30-32(16)14-19-11-20(26)3-5-23(19)35-15-18-2-4-21(27)12-22(18)28;/h2-5,10-12,17,29H,6-9,13-15H2,1H3,(H,33,34);1H.

What are the key properties of [1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-(piperidin-4-ylmethyl)carbamic acid;hydrochloride?

[1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-(piperidin-4-ylmethyl)carbamic acid;hydrochloride has a molecular weight of 541.43 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-(piperidin-4-ylmethyl)carbamic acid;hydrochloride is sourced from PubChem (CID 68908566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).