N-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide

C28H32FN5O3 — CID 139801604

IUPACN-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide
SMILESCn1nc2c(c1N(CCN1CCC(c3ccc(F)cc3)CC1)C(=O)c1ccc([N+](=O)[O-])cc1)CCCC2
InChIInChI=1S/C28H32FN5O3/c1-31-27(25-4-2-3-5-26(25)30-31)33(28(35)22-8-12-24(13-9-22)34(36)37)19-18-32-16-14-21(15-17-32)20-6-10-23(29)11-7-20/h6-13,21H,2-5,14-19H2,1H3
InChIKeyOVUKPVNUMDDPAB-UHFFFAOYSA-N
MW505.59 g/mol
LogP4.87
Rot. Bonds7

About N-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide

N-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide (PubChem CID 139801604) has the molecular formula C28H32FN5O3 and a molecular weight of 505.59 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide
PubChem CID139801604
Molecular FormulaC28H32FN5O3
Molecular Weight505.59 g/mol
Exact Mass505.25
IUPAC NameN-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide
SMILESCn1nc2c(c1N(CCN1CCC(c3ccc(F)cc3)CC1)C(=O)c1ccc([N+](=O)[O-])cc1)CCCC2
InChIInChI=1S/C28H32FN5O3/c1-31-27(25-4-2-3-5-26(25)30-31)33(28(35)22-8-12-24(13-9-22)34(36)37)19-18-32-16-14-21(15-17-32)20-6-10-23(29)11-7-20/h6-13,21H,2-5,14-19H2,1H3
InChIKeyOVUKPVNUMDDPAB-UHFFFAOYSA-N
XLogP4.87
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

US12409171, Name RG-0007413
CID 155415365
US12409171, Name RG-0008861
CID 155424135
US12409171, Name RG-0008872
CID 155424237
US12409171, Name RG-0008878
CID 155516788
US12409171, Name RG-0008665
CID 155525108
N-[(4S,5S)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 155525757
US12409171, Name RG-0013995
CID 164626043
N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 137084695
US12409171, Name RG-0008867
CID 155424212
US12409171, Name RG-0014153
CID 155424215
US12409171, Name RG-0005656
CID 155424350
US12409171, Name RG-0013980
CID 155424525

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide (CID 139801604) is N-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide is Cn1nc2c(c1N(CCN1CCC(c3ccc(F)cc3)CC1)C(=O)c1ccc([N+](=O)[O-])cc1)CCCC2.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide?
The InChIKey is OVUKPVNUMDDPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O3/c1-31-27(25-4-2-3-5-26(25)30-31)33(28(35)22-8-12-24(13-9-22)34(36)37)19-18-32-16-14-21(15-17-32)20-6-10-23(29)11-7-20/h6-13,21H,2-5,14-19H2,1H3.
What are the key properties of N-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide?
N-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide has a molecular weight of 505.59 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide is sourced from PubChem (CID 139801604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).