N-(1-cyclohexylpiperidin-4-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline

C28H35F2N5S — CID 145238706

IUPACN-(1-cyclohexylpiperidin-4-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline
SMILESCc1cccc(N(Cc2ccc(C3=NN=C(C(F)F)C3)cn2)SC2CCN(C3CCCCC3)CC2)c1
InChIInChI=1S/C28H35F2N5S/c1-20-6-5-9-24(16-20)35(36-25-12-14-34(15-13-25)23-7-3-2-4-8-23)19-22-11-10-21(18-31-22)26-17-27(28(29)30)33-32-26/h5-6,9-11,16,18,23,25,28H,2-4,7-8,12-15,17,19H2,1H3
InChIKeyVOLLVEZNKGODBH-UHFFFAOYSA-N
MW511.69 g/mol
LogP6.66
Rot. Bonds8

About N-(1-cyclohexylpiperidin-4-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline

N-(1-cyclohexylpiperidin-4-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline (PubChem CID 145238706) has the molecular formula C28H35F2N5S and a molecular weight of 511.69 g/mol. Its IUPAC name is N-(1-cyclohexylpiperidin-4-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline.

Molecular Properties

Compound NameN-(1-cyclohexylpiperidin-4-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline
PubChem CID145238706
Molecular FormulaC28H35F2N5S
Molecular Weight511.69 g/mol
Exact Mass511.26
IUPAC NameN-(1-cyclohexylpiperidin-4-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline
SMILESCc1cccc(N(Cc2ccc(C3=NN=C(C(F)F)C3)cn2)SC2CCN(C3CCCCC3)CC2)c1
InChIInChI=1S/C28H35F2N5S/c1-20-6-5-9-24(16-20)35(36-25-12-14-34(15-13-25)23-7-3-2-4-8-23)19-22-11-10-21(18-31-22)26-17-27(28(29)30)33-32-26/h5-6,9-11,16,18,23,25,28H,2-4,7-8,12-15,17,19H2,1H3
InChIKeyVOLLVEZNKGODBH-UHFFFAOYSA-N
XLogP6.66
TPSA44.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylpiperidin-4-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline?
The IUPAC name of N-(1-cyclohexylpiperidin-4-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline (CID 145238706) is N-(1-cyclohexylpiperidin-4-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline.
What is the SMILES notation for N-(1-cyclohexylpiperidin-4-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline?
The canonical SMILES for N-(1-cyclohexylpiperidin-4-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline is Cc1cccc(N(Cc2ccc(C3=NN=C(C(F)F)C3)cn2)SC2CCN(C3CCCCC3)CC2)c1.
What is the InChIKey of N-(1-cyclohexylpiperidin-4-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline?
The InChIKey is VOLLVEZNKGODBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N5S/c1-20-6-5-9-24(16-20)35(36-25-12-14-34(15-13-25)23-7-3-2-4-8-23)19-22-11-10-21(18-31-22)26-17-27(28(29)30)33-32-26/h5-6,9-11,16,18,23,25,28H,2-4,7-8,12-15,17,19H2,1H3.
What are the key properties of N-(1-cyclohexylpiperidin-4-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline?
N-(1-cyclohexylpiperidin-4-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline has a molecular weight of 511.69 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexylpiperidin-4-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline is sourced from PubChem (CID 145238706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).