1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride

C30H35Cl2F2N5O2 — CID 163396768

About 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride

1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride (PubChem CID 163396768) has the molecular formula C30H35Cl2F2N5O2 and a molecular weight of 606.55 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
• PubChem CID: 163396768
• Molecular Formula: C30H35Cl2F2N5O2
• Molecular Weight: 606.55 g/mol
• Exact Mass: 605.21
• IUPAC Name: 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(CC5CC5)CC4)cc3)C2)c1C(F)F
• InChI: InChI=1S/C30H34ClF2N5O2.ClH/c31-22-7-10-25(21-5-8-23(9-6-21)36-14-12-35(13-15-36)18-20-3-4-20)27(16-22)37-11-1-2-24(19-37)38-28(29(32)33)26(17-34-38)30(39)40;/h5-10,16-17,20,24,29H,1-4,11-15,18-19H2,(H,39,40);1H
• InChIKey: IKYWADSJJNVIMA-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 64.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.55
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride?

The IUPAC name of 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) is 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride?

The canonical SMILES for 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride is Cl.O=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(CC5CC5)CC4)cc3)C2)c1C(F)F.

What is the InChIKey of 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride?

The InChIKey is IKYWADSJJNVIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF2N5O2.ClH/c31-22-7-10-25(21-5-8-23(9-6-21)36-14-12-35(13-15-36)18-20-3-4-20)27(16-22)37-11-1-2-24(19-37)38-28(29(32)33)26(17-34-38)30(39)40;/h5-10,16-17,20,24,29H,1-4,11-15,18-19H2,(H,39,40);1H.

What are the key properties of 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride?

1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride has a molecular weight of 606.55 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 163396768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).