N-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propanamide

C22H22F3N3OS — CID 90752361

IUPACN-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propanamide
SMILESCC(C(=O)NCc1cccs1)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C22H22F3N3OS/c1-14(21(29)26-13-17-5-4-12-30-17)15-8-10-16(11-9-15)28-19-7-3-2-6-18(19)20(27-28)22(23,24)25/h4-5,8-12,14H,2-3,6-7,13H2,1H3,(H,26,29)
InChIKeyPVZFIZLPNBGFNP-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.25
Rot. Bonds5

About N-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propanamide

N-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propanamide (PubChem CID 90752361) has the molecular formula C22H22F3N3OS and a molecular weight of 433.50 g/mol. Its IUPAC name is N-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propanamide
PubChem CID90752361
Molecular FormulaC22H22F3N3OS
Molecular Weight433.50 g/mol
Exact Mass433.14
IUPAC NameN-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propanamide
SMILESCC(C(=O)NCc1cccs1)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C22H22F3N3OS/c1-14(21(29)26-13-17-5-4-12-30-17)15-8-10-16(11-9-15)28-19-7-3-2-6-18(19)20(27-28)22(23,24)25/h4-5,8-12,14H,2-3,6-7,13H2,1H3,(H,26,29)
InChIKeyPVZFIZLPNBGFNP-UHFFFAOYSA-N
XLogP5.25
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propanamide?
The IUPAC name of N-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propanamide (CID 90752361) is N-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propanamide.
What is the SMILES notation for N-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propanamide?
The canonical SMILES for N-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propanamide is CC(C(=O)NCc1cccs1)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of N-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propanamide?
The InChIKey is PVZFIZLPNBGFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3OS/c1-14(21(29)26-13-17-5-4-12-30-17)15-8-10-16(11-9-15)28-19-7-3-2-6-18(19)20(27-28)22(23,24)25/h4-5,8-12,14H,2-3,6-7,13H2,1H3,(H,26,29).
What are the key properties of N-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propanamide?
N-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propanamide has a molecular weight of 433.50 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propanamide is sourced from PubChem (CID 90752361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).