[1-[1-[5-chloro-2-[4-[4-[[2-(trifluoromethyl)cyclopropyl]methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol

C31H35ClF5N5O2 — CID 167104693

IUPAC[1-[1-[5-chloro-2-[4-[4-[[2-(trifluoromethyl)cyclopropyl]methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol
SMILESOC(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(CC5CC5C(F)(F)F)CC4)cc3)C2)c1C(F)F
InChIInChI=1S/C31H35ClF5N5O2/c32-21-5-8-24(27(15-21)41-9-1-2-23(18-41)42-28(29(33)34)25(16-38-42)30(43)44)19-3-6-22(7-4-19)40-12-10-39(11-13-40)17-20-14-26(20)31(35,36)37/h3-8,15-16,20,23,26,29-30,43-44H,1-2,9-14,17-18H2
InChIKeyXZXPSHYSRWDECA-UHFFFAOYSA-N
MW640.10 g/mol
LogP6.29
Rot. Bonds8

About [1-[1-[5-chloro-2-[4-[4-[[2-(trifluoromethyl)cyclopropyl]methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol

[1-[1-[5-chloro-2-[4-[4-[[2-(trifluoromethyl)cyclopropyl]methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol (PubChem CID 167104693) has the molecular formula C31H35ClF5N5O2 and a molecular weight of 640.10 g/mol. Its IUPAC name is [1-[1-[5-chloro-2-[4-[4-[[2-(trifluoromethyl)cyclopropyl]methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol.

Molecular Properties

Compound Name[1-[1-[5-chloro-2-[4-[4-[[2-(trifluoromethyl)cyclopropyl]methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol
PubChem CID167104693
Molecular FormulaC31H35ClF5N5O2
Molecular Weight640.10 g/mol
Exact Mass639.24
IUPAC Name[1-[1-[5-chloro-2-[4-[4-[[2-(trifluoromethyl)cyclopropyl]methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol
SMILESOC(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(CC5CC5C(F)(F)F)CC4)cc3)C2)c1C(F)F
InChIInChI=1S/C31H35ClF5N5O2/c32-21-5-8-24(27(15-21)41-9-1-2-23(18-41)42-28(29(33)34)25(16-38-42)30(43)44)19-3-6-22(7-4-19)40-12-10-39(11-13-40)17-20-14-26(20)31(35,36)37/h3-8,15-16,20,23,26,29-30,43-44H,1-2,9-14,17-18H2
InChIKeyXZXPSHYSRWDECA-UHFFFAOYSA-N
XLogP6.29
TPSA68.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.10
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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
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
1-[1-[5-chloro-2-[4-[4-[(3,3-difluorocyclobutyl)methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
CID 163396761
1-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]-4-(spiro[2.2]pentan-2-ylmethyl)piperazine;formic acid
CID 163396894
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-[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
1-[1-[5-chloro-2-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(1-fluoroethyl)pyrazole-4-carboxylic acid
CID 167711127
1-[1-[5-chloro-2-[4-[4-(3,3-difluoropropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163397023
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
1-[1-[5-chloro-2-[4-[4-(3,3-difluoropropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 167108663
[1-[1-[5-chloro-2-[1-methyl-2-(4-propylpiperazin-1-yl)-2H-pyridin-5-yl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol
CID 167104589

Frequently Asked Questions

What is the IUPAC name of [1-[1-[5-chloro-2-[4-[4-[[2-(trifluoromethyl)cyclopropyl]methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol?
The IUPAC name of [1-[1-[5-chloro-2-[4-[4-[[2-(trifluoromethyl)cyclopropyl]methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol (CID 167104693) is [1-[1-[5-chloro-2-[4-[4-[[2-(trifluoromethyl)cyclopropyl]methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol.
What is the SMILES notation for [1-[1-[5-chloro-2-[4-[4-[[2-(trifluoromethyl)cyclopropyl]methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol?
The canonical SMILES for [1-[1-[5-chloro-2-[4-[4-[[2-(trifluoromethyl)cyclopropyl]methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol is OC(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(CC5CC5C(F)(F)F)CC4)cc3)C2)c1C(F)F.
What is the InChIKey of [1-[1-[5-chloro-2-[4-[4-[[2-(trifluoromethyl)cyclopropyl]methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol?
The InChIKey is XZXPSHYSRWDECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF5N5O2/c32-21-5-8-24(27(15-21)41-9-1-2-23(18-41)42-28(29(33)34)25(16-38-42)30(43)44)19-3-6-22(7-4-19)40-12-10-39(11-13-40)17-20-14-26(20)31(35,36)37/h3-8,15-16,20,23,26,29-30,43-44H,1-2,9-14,17-18H2.
What are the key properties of [1-[1-[5-chloro-2-[4-[4-[[2-(trifluoromethyl)cyclopropyl]methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol?
[1-[1-[5-chloro-2-[4-[4-[[2-(trifluoromethyl)cyclopropyl]methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol has a molecular weight of 640.10 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[5-chloro-2-[4-[4-[[2-(trifluoromethyl)cyclopropyl]methyl]piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol is sourced from PubChem (CID 167104693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).