N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-2-methoxybenzamide

C21H22ClF3N4O3 — CID 17476375

IUPACN-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C21H22ClF3N4O3/c1-32-17-5-3-2-4-15(17)20(31)26-7-6-18(30)28-8-10-29(11-9-28)19-16(22)12-14(13-27-19)21(23,24)25/h2-5,12-13H,6-11H2,1H3,(H,26,31)
InChIKeyNQEZWWXHJCRZEZ-UHFFFAOYSA-N
MW470.88 g/mol
LogP3.23
Rot. Bonds6

About N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-2-methoxybenzamide

N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-2-methoxybenzamide (PubChem CID 17476375) has the molecular formula C21H22ClF3N4O3 and a molecular weight of 470.88 g/mol. Its IUPAC name is N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-2-methoxybenzamide
PubChem CID17476375
Molecular FormulaC21H22ClF3N4O3
Molecular Weight470.88 g/mol
Exact Mass470.13
IUPAC NameN-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C21H22ClF3N4O3/c1-32-17-5-3-2-4-15(17)20(31)26-7-6-18(30)28-8-10-29(11-9-28)19-16(22)12-14(13-27-19)21(23,24)25/h2-5,12-13H,6-11H2,1H3,(H,26,31)
InChIKeyNQEZWWXHJCRZEZ-UHFFFAOYSA-N
XLogP3.23
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.88
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methoxybenzoate
CID 31710302
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 46562493
N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]naphthalene-2-carboxamide
CID 46589113
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 46652261
1-benzyl-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56516825
tert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 46449352
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one
CID 55770993
N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 27826647
2-(2-acetylanilino)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 37480568
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-hydroxybenzoyl)amino]ethyl]piperidine-4-carboxamide
CID 60571839
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]piperidine-4-carboxamide
CID 55974429
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2-methylpropoxy)propan-1-one
CID 55687925

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-2-methoxybenzamide?
The IUPAC name of N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-2-methoxybenzamide (CID 17476375) is N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-2-methoxybenzamide.
What is the SMILES notation for N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-2-methoxybenzamide?
The canonical SMILES for N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-2-methoxybenzamide?
The InChIKey is NQEZWWXHJCRZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O3/c1-32-17-5-3-2-4-15(17)20(31)26-7-6-18(30)28-8-10-29(11-9-28)19-16(22)12-14(13-27-19)21(23,24)25/h2-5,12-13H,6-11H2,1H3,(H,26,31).
What are the key properties of N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-2-methoxybenzamide?
N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-2-methoxybenzamide has a molecular weight of 470.88 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-2-methoxybenzamide is sourced from PubChem (CID 17476375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).