3-methyl-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide

C21H16F6N4O — CID 177050621

IUPAC3-methyl-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide
SMILESCc1cc(C(=O)NC2CCc3nn(-c4ccnc(C(F)(F)F)c4)cc32)cc(C(F)(F)F)c1
InChIInChI=1S/C21H16F6N4O/c1-11-6-12(8-13(7-11)20(22,23)24)19(32)29-16-2-3-17-15(16)10-31(30-17)14-4-5-28-18(9-14)21(25,26)27/h4-10,16H,2-3H2,1H3,(H,29,32)
InChIKeyVUWOGZXRSRZUES-UHFFFAOYSA-N
MW454.37 g/mol
LogP5.03
Rot. Bonds3

About 3-methyl-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide

3-methyl-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide (PubChem CID 177050621) has the molecular formula C21H16F6N4O and a molecular weight of 454.37 g/mol. Its IUPAC name is 3-methyl-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-methyl-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide
PubChem CID177050621
Molecular FormulaC21H16F6N4O
Molecular Weight454.37 g/mol
Exact Mass454.12
IUPAC Name3-methyl-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide
SMILESCc1cc(C(=O)NC2CCc3nn(-c4ccnc(C(F)(F)F)c4)cc32)cc(C(F)(F)F)c1
InChIInChI=1S/C21H16F6N4O/c1-11-6-12(8-13(7-11)20(22,23)24)19(32)29-16-2-3-17-15(16)10-31(30-17)14-4-5-28-18(9-14)21(25,26)27/h4-10,16H,2-3H2,1H3,(H,29,32)
InChIKeyVUWOGZXRSRZUES-UHFFFAOYSA-N
XLogP5.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-difluoro-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide
CID 177050146
4-methylsulfonyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide
CID 177050976
1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]pyrazole-5-carboxamide
CID 177050497
N-[(4S)-2-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 177051201
3-(1,1-difluoroethyl)-1-methyl-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydroindazol-4-yl]pyrazole-5-carboxamide
CID 177051292
3-methoxy-1-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydroindazol-4-yl]pyrazole-5-carboxamide
CID 177050752
3-(difluoromethyl)-1-methyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydroindazol-4-yl]pyrazole-5-carboxamide
CID 177051259
N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide
CID 177050002
(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-amine
CID 177051594
N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3,5-bis(trifluoromethyl)benzamide
CID 100746456
3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroquinolin-5-yl]benzamide
CID 177049778
N-[(4S)-2-indolizin-7-yl-4,5,6,7-tetrahydroindazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 177050897

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide?
The IUPAC name of 3-methyl-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide (CID 177050621) is 3-methyl-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-methyl-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-methyl-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide is Cc1cc(C(=O)NC2CCc3nn(-c4ccnc(C(F)(F)F)c4)cc32)cc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide?
The InChIKey is VUWOGZXRSRZUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N4O/c1-11-6-12(8-13(7-11)20(22,23)24)19(32)29-16-2-3-17-15(16)10-31(30-17)14-4-5-28-18(9-14)21(25,26)27/h4-10,16H,2-3H2,1H3,(H,29,32).
What are the key properties of 3-methyl-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide?
3-methyl-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide has a molecular weight of 454.37 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide is sourced from PubChem (CID 177050621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).