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

C31H34Cl2F2N4O3 — CID 163396839

IUPAC1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(C4CCN(C(=O)C5CC5)CC4)cc3)C2)c1C(F)F
InChIInChI=1S/C31H33ClF2N4O3.ClH/c32-23-9-10-25(21-5-3-19(4-6-21)20-11-14-36(15-12-20)30(39)22-7-8-22)27(16-23)37-13-1-2-24(18-37)38-28(29(33)34)26(17-35-38)31(40)41;/h3-6,9-10,16-17,20,22,24,29H,1-2,7-8,11-15,18H2,(H,40,41);1H
InChIKeyLDHBTXYYENRZTM-UHFFFAOYSA-N
MW619.54 g/mol
LogP7.22
Rot. Bonds7

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

1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride (PubChem CID 163396839) has the molecular formula C31H34Cl2F2N4O3 and a molecular weight of 619.54 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
PubChem CID163396839
Molecular FormulaC31H34Cl2F2N4O3
Molecular Weight619.54 g/mol
Exact Mass618.20
IUPAC Name1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(C4CCN(C(=O)C5CC5)CC4)cc3)C2)c1C(F)F
InChIInChI=1S/C31H33ClF2N4O3.ClH/c32-23-9-10-25(21-5-3-19(4-6-21)20-11-14-36(15-12-20)30(39)22-7-8-22)27(16-23)37-13-1-2-24(18-37)38-28(29(33)34)26(17-35-38)31(40)41;/h3-6,9-10,16-17,20,22,24,29H,1-2,7-8,11-15,18H2,(H,40,41);1H
InChIKeyLDHBTXYYENRZTM-UHFFFAOYSA-N
XLogP7.22
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.54
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride (CID 163396839) is 1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-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-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride is Cl.O=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(C4CCN(C(=O)C5CC5)CC4)cc3)C2)c1C(F)F.
What is the InChIKey of 1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride?
The InChIKey is LDHBTXYYENRZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF2N4O3.ClH/c32-23-9-10-25(21-5-3-19(4-6-21)20-11-14-36(15-12-20)30(39)22-7-8-22)27(16-23)37-13-1-2-24(18-37)38-28(29(33)34)26(17-35-38)31(40)41;/h3-6,9-10,16-17,20,22,24,29H,1-2,7-8,11-15,18H2,(H,40,41);1H.
What are the key properties of 1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride?
1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride has a molecular weight of 619.54 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 163396839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).