N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]sulfanylaniline

C29H34F5N5S — CID 145239181

IUPACN-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]sulfanylaniline
SMILESCc1cccc(N(Cc2ccc(C3=NN=C(C(F)F)C3)cn2)SC2CCN(C3CCC(C(F)(F)F)CC3)CC2)c1
InChIInChI=1S/C29H34F5N5S/c1-19-3-2-4-24(15-19)39(18-22-8-5-20(17-35-22)26-16-27(28(30)31)37-36-26)40-25-11-13-38(14-12-25)23-9-6-21(7-10-23)29(32,33)34/h2-5,8,15,17,21,23,25,28H,6-7,9-14,16,18H2,1H3
InChIKeyWHHSBKKVHHFPOD-UHFFFAOYSA-N
MW579.68 g/mol
LogP7.44
Rot. Bonds8

About N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]sulfanylaniline

N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]sulfanylaniline (PubChem CID 145239181) has the molecular formula C29H34F5N5S and a molecular weight of 579.68 g/mol. Its IUPAC name is N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]sulfanylaniline.

Molecular Properties

Compound NameN-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]sulfanylaniline
PubChem CID145239181
Molecular FormulaC29H34F5N5S
Molecular Weight579.68 g/mol
Exact Mass579.25
IUPAC NameN-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]sulfanylaniline
SMILESCc1cccc(N(Cc2ccc(C3=NN=C(C(F)F)C3)cn2)SC2CCN(C3CCC(C(F)(F)F)CC3)CC2)c1
InChIInChI=1S/C29H34F5N5S/c1-19-3-2-4-24(15-19)39(18-22-8-5-20(17-35-22)26-16-27(28(30)31)37-36-26)40-25-11-13-38(14-12-25)23-9-6-21(7-10-23)29(32,33)34/h2-5,8,15,17,21,23,25,28H,6-7,9-14,16,18H2,1H3
InChIKeyWHHSBKKVHHFPOD-UHFFFAOYSA-N
XLogP7.44
TPSA44.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
LogP ≤ 57.44
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-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]sulfanylaniline?
The IUPAC name of N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]sulfanylaniline (CID 145239181) is N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]sulfanylaniline.
What is the SMILES notation for N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]sulfanylaniline?
The canonical SMILES for N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]sulfanylaniline is Cc1cccc(N(Cc2ccc(C3=NN=C(C(F)F)C3)cn2)SC2CCN(C3CCC(C(F)(F)F)CC3)CC2)c1.
What is the InChIKey of N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]sulfanylaniline?
The InChIKey is WHHSBKKVHHFPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F5N5S/c1-19-3-2-4-24(15-19)39(18-22-8-5-20(17-35-22)26-16-27(28(30)31)37-36-26)40-25-11-13-38(14-12-25)23-9-6-21(7-10-23)29(32,33)34/h2-5,8,15,17,21,23,25,28H,6-7,9-14,16,18H2,1H3.
What are the key properties of N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]sulfanylaniline?
N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]sulfanylaniline has a molecular weight of 579.68 g/mol, XLogP of 7.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]sulfanylaniline is sourced from PubChem (CID 145239181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).