3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[methylidene(piperidin-4-yl)-λ4-sulfanyl]aniline

C23H25ClF2N4S — CID 145239348

IUPAC3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[methylidene(piperidin-4-yl)-λ4-sulfanyl]aniline
SMILESC=S(C1CCNCC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C23H25ClF2N4S/c1-31(20-9-11-27-12-10-20)30(19-4-2-3-18(24)13-19)15-16-5-7-17(8-6-16)21-14-22(23(25)26)29-28-21/h2-8,13,20,23,27H,1,9-12,14-15H2
InChIKeyULXYCICJFGRLBT-UHFFFAOYSA-N
MW463.00 g/mol
LogP5.53
Rot. Bonds7

About 3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[methylidene(piperidin-4-yl)-λ4-sulfanyl]aniline

3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[methylidene(piperidin-4-yl)-λ4-sulfanyl]aniline (PubChem CID 145239348) has the molecular formula C23H25ClF2N4S and a molecular weight of 463.00 g/mol. Its IUPAC name is 3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[methylidene(piperidin-4-yl)-λ4-sulfanyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[methylidene(piperidin-4-yl)-λ4-sulfanyl]aniline
PubChem CID145239348
Molecular FormulaC23H25ClF2N4S
Molecular Weight463.00 g/mol
Exact Mass462.15
IUPAC Name3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[methylidene(piperidin-4-yl)-λ4-sulfanyl]aniline
SMILESC=S(C1CCNCC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C23H25ClF2N4S/c1-31(20-9-11-27-12-10-20)30(19-4-2-3-18(24)13-19)15-16-5-7-17(8-6-16)21-14-22(23(25)26)29-28-21/h2-8,13,20,23,27H,1,9-12,14-15H2
InChIKeyULXYCICJFGRLBT-UHFFFAOYSA-N
XLogP5.53
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.00
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[methylidene(piperidin-4-yl)-λ4-sulfanyl]aniline?
The IUPAC name of 3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[methylidene(piperidin-4-yl)-λ4-sulfanyl]aniline (CID 145239348) is 3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[methylidene(piperidin-4-yl)-λ4-sulfanyl]aniline.
What is the SMILES notation for 3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[methylidene(piperidin-4-yl)-λ4-sulfanyl]aniline?
The canonical SMILES for 3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[methylidene(piperidin-4-yl)-λ4-sulfanyl]aniline is C=S(C1CCNCC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[methylidene(piperidin-4-yl)-λ4-sulfanyl]aniline?
The InChIKey is ULXYCICJFGRLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N4S/c1-31(20-9-11-27-12-10-20)30(19-4-2-3-18(24)13-19)15-16-5-7-17(8-6-16)21-14-22(23(25)26)29-28-21/h2-8,13,20,23,27H,1,9-12,14-15H2.
What are the key properties of 3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[methylidene(piperidin-4-yl)-λ4-sulfanyl]aniline?
3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[methylidene(piperidin-4-yl)-λ4-sulfanyl]aniline has a molecular weight of 463.00 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[methylidene(piperidin-4-yl)-λ4-sulfanyl]aniline is sourced from PubChem (CID 145239348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).