5-nitro-2-pyrrolidin-1-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide

C22H24F3N5O3 — CID 55962716

IUPAC5-nitro-2-pyrrolidin-1-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C22H24F3N5O3/c23-22(24,25)15-3-6-20(26-14-15)29-11-7-16(8-12-29)27-21(31)18-13-17(30(32)33)4-5-19(18)28-9-1-2-10-28/h3-6,13-14,16H,1-2,7-12H2,(H,27,31)
InChIKeyRLWWBQKHQMQOKC-UHFFFAOYSA-N
MW463.46 g/mol
LogP4.01
Rot. Bonds5

About 5-nitro-2-pyrrolidin-1-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide

5-nitro-2-pyrrolidin-1-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide (PubChem CID 55962716) has the molecular formula C22H24F3N5O3 and a molecular weight of 463.46 g/mol. Its IUPAC name is 5-nitro-2-pyrrolidin-1-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name5-nitro-2-pyrrolidin-1-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide
PubChem CID55962716
Molecular FormulaC22H24F3N5O3
Molecular Weight463.46 g/mol
Exact Mass463.18
IUPAC Name5-nitro-2-pyrrolidin-1-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C22H24F3N5O3/c23-22(24,25)15-3-6-20(26-14-15)29-11-7-16(8-12-29)27-21(31)18-13-17(30(32)33)4-5-19(18)28-9-1-2-10-28/h3-6,13-14,16H,1-2,7-12H2,(H,27,31)
InChIKeyRLWWBQKHQMQOKC-UHFFFAOYSA-N
XLogP4.01
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-carbamoylphenyl)amino]-6-[(5-fluoropyridin-2-yl)amino]-N-methylpyridine-3-carboxamide
CID 118473558
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-[4-(4,4-difluoro-piperidin-1-yl)-phenylamino]-nicotinamide
CID 118038416
4-(Benzylamino)-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyridine-3-carboxamide
CID 137348875
(4-Methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
N-(6-methyl-2-pyridinyl)-5-nitro-2-(1-piperidinyl)benzamide
CID 2970193
9-oxo-N-pyridin-2-yl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 24979832
12-oxo-N-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 25163704
2-Nitro-4b,9,10-triaza-benzo[b]fluorene-5,11-dione
CID 505777
N-(2-carbamoylphenyl)-2-(piperidin-1-yl)pyridine-3-carboxamide
CID 2997445
11-[2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 13578552
1-(3-methyl-2-pyridinyl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
CID 46909508
4-N-[8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(cyclopropylmethylamino)benzene-1,4-dicarboxamide
CID 57748339

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-pyrrolidin-1-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide?
The IUPAC name of 5-nitro-2-pyrrolidin-1-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide (CID 55962716) is 5-nitro-2-pyrrolidin-1-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 5-nitro-2-pyrrolidin-1-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide?
The canonical SMILES for 5-nitro-2-pyrrolidin-1-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide is O=C(NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of 5-nitro-2-pyrrolidin-1-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide?
The InChIKey is RLWWBQKHQMQOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O3/c23-22(24,25)15-3-6-20(26-14-15)29-11-7-16(8-12-29)27-21(31)18-13-17(30(32)33)4-5-19(18)28-9-1-2-10-28/h3-6,13-14,16H,1-2,7-12H2,(H,27,31).
What are the key properties of 5-nitro-2-pyrrolidin-1-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide?
5-nitro-2-pyrrolidin-1-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide has a molecular weight of 463.46 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-pyrrolidin-1-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 55962716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).