4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-ium-4-yl]methylcarbamoyl]benzoic acid chloride

C20H21ClF3N3O3 — CID 68726953

IUPAC4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-ium-4-yl]methylcarbamoyl]benzoic acid chloride
SMILESO=C(O)c1ccc(C(=O)NCC2CC[NH+](c3ccc(C(F)(F)F)cn3)CC2)cc1.[Cl-]
InChIInChI=1S/C20H20F3N3O3.ClH/c21-20(22,23)16-5-6-17(24-12-16)26-9-7-13(8-10-26)11-25-18(27)14-1-3-15(4-2-14)19(28)29;/h1-6,12-13H,7-11H2,(H,25,27)(H,28,29);1H
InChIKeyDUIMODRRPNRTCR-UHFFFAOYSA-N
MW443.85 g/mol
LogP-0.84
Rot. Bonds5

About 4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-ium-4-yl]methylcarbamoyl]benzoic acid chloride

4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-ium-4-yl]methylcarbamoyl]benzoic acid chloride (PubChem CID 68726953) has the molecular formula C20H21ClF3N3O3 and a molecular weight of 443.85 g/mol. Its IUPAC name is 4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-ium-4-yl]methylcarbamoyl]benzoic acid chloride.

Molecular Properties

Compound Name4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-ium-4-yl]methylcarbamoyl]benzoic acid chloride
PubChem CID68726953
Molecular FormulaC20H21ClF3N3O3
Molecular Weight443.85 g/mol
Exact Mass443.12
IUPAC Name4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-ium-4-yl]methylcarbamoyl]benzoic acid chloride
SMILESO=C(O)c1ccc(C(=O)NCC2CC[NH+](c3ccc(C(F)(F)F)cn3)CC2)cc1.[Cl-]
InChIInChI=1S/C20H20F3N3O3.ClH/c21-20(22,23)16-5-6-17(24-12-16)26-9-7-13(8-10-26)11-25-18(27)14-1-3-15(4-2-14)19(28)29;/h1-6,12-13H,7-11H2,(H,25,27)(H,28,29);1H
InChIKeyDUIMODRRPNRTCR-UHFFFAOYSA-N
XLogP-0.84
TPSA83.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.85
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-ium-4-yl]methylcarbamoyl]benzoic acid chloride with MolForge

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Related Compounds

2-[(Pyridin-2-yl)carbamoyl]benzoic acid
CID 671082
4-{[4-(2-Pyridinyl)-1-piperazinyl]carbonyl}benzyl 2,2,2-trifluoroethyl ether
CID 1091772
N-benzyl-6-[3-[[4-(hydroxymethyl)benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
CID 57748318
5-[6-(Ethylcarbamoylamino)-4-phenyl-3-pyridinyl]pyridine-3-carboxylic acid
CID 59208494
4-[6-(Ethylcarbamoylamino)-3-pyridinyl]benzoic acid
CID 59208509
4-[5-Amino-6-[6-(trifluoromethyl)pyridin-3-yl]pyrazin-2-yl]benzoic acid
CID 124191958
2-[2-[(1S,2S)-2-[[1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbonyl]amino]cyclopentyl]ethyl]benzoic acid
CID 132055290
4-[(E)-[[5-(Trifluoromethyl)pyridin-2-yl]hydrazinylidene]methyl]benzoic acid
CID 9684261
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(piperidine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411091
Methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411134
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(piperidin-1-ylmethyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411135
4-[2-[(2-Amino-4-pyridinyl)amino]-4-pyrimidinyl]benzoic acid
CID 44453858

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-ium-4-yl]methylcarbamoyl]benzoic acid chloride?
The IUPAC name of 4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-ium-4-yl]methylcarbamoyl]benzoic acid chloride (CID 68726953) is 4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-ium-4-yl]methylcarbamoyl]benzoic acid chloride.
What is the SMILES notation for 4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-ium-4-yl]methylcarbamoyl]benzoic acid chloride?
The canonical SMILES for 4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-ium-4-yl]methylcarbamoyl]benzoic acid chloride is O=C(O)c1ccc(C(=O)NCC2CC[NH+](c3ccc(C(F)(F)F)cn3)CC2)cc1.[Cl-].
What is the InChIKey of 4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-ium-4-yl]methylcarbamoyl]benzoic acid chloride?
The InChIKey is DUIMODRRPNRTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3.ClH/c21-20(22,23)16-5-6-17(24-12-16)26-9-7-13(8-10-26)11-25-18(27)14-1-3-15(4-2-14)19(28)29;/h1-6,12-13H,7-11H2,(H,25,27)(H,28,29);1H.
What are the key properties of 4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-ium-4-yl]methylcarbamoyl]benzoic acid chloride?
4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-ium-4-yl]methylcarbamoyl]benzoic acid chloride has a molecular weight of 443.85 g/mol, XLogP of -0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-ium-4-yl]methylcarbamoyl]benzoic acid chloride is sourced from PubChem (CID 68726953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).