1-pyridazin-3-yl-N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenyl]pyrrolidine-3-carboxamide

C28H28F3N5O2 — CID 90012344

IUPAC1-pyridazin-3-yl-N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1)C1CCN(c2cccnn2)C1
InChIInChI=1S/C28H28F3N5O2/c29-28(30,31)23-7-3-21(4-8-23)27(38)35-15-11-20(12-16-35)19-5-9-24(10-6-19)33-26(37)22-13-17-36(18-22)25-2-1-14-32-34-25/h1-10,14,20,22H,11-13,15-18H2,(H,33,37)
InChIKeyDRLGPYSDNFHGHK-UHFFFAOYSA-N
MW523.56 g/mol
LogP4.98
Rot. Bonds5

About 1-pyridazin-3-yl-N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenyl]pyrrolidine-3-carboxamide

1-pyridazin-3-yl-N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenyl]pyrrolidine-3-carboxamide (PubChem CID 90012344) has the molecular formula C28H28F3N5O2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 1-pyridazin-3-yl-N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-pyridazin-3-yl-N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenyl]pyrrolidine-3-carboxamide
PubChem CID90012344
Molecular FormulaC28H28F3N5O2
Molecular Weight523.56 g/mol
Exact Mass523.22
IUPAC Name1-pyridazin-3-yl-N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1)C1CCN(c2cccnn2)C1
InChIInChI=1S/C28H28F3N5O2/c29-28(30,31)23-7-3-21(4-8-23)27(38)35-15-11-20(12-16-35)19-5-9-24(10-6-19)33-26(37)22-13-17-36(18-22)25-2-1-14-32-34-25/h1-10,14,20,22H,11-13,15-18H2,(H,33,37)
InChIKeyDRLGPYSDNFHGHK-UHFFFAOYSA-N
XLogP4.98
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[1-(3-chlorobenzoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 140621530
N-[4-(1-but-3-enoylpiperidin-4-yl)phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 140621420
N-[4-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 140621498
N-[4-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 140621401
N-[4-[1-(2-methylbenzoyl)azetidin-3-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 140621522
N-pyridin-4-yl-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 41373176
N-(4-phenylphenyl)-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 46599278
1-(4-chlorobenzoyl)-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 7961983
1-pyridazin-3-yl-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 110269133
tert-butyl 4-[4-[[(3S)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]amino]phenoxy]piperidine-1-carboxylate
CID 86702075
N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-1-(4-methylpyridazin-3-yl)pyrrolidine-3-carboxamide
CID 140621535
N-(6-chloro-3-pyridinyl)-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 58016180

Frequently Asked Questions

What is the IUPAC name of 1-pyridazin-3-yl-N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-pyridazin-3-yl-N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenyl]pyrrolidine-3-carboxamide (CID 90012344) is 1-pyridazin-3-yl-N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-pyridazin-3-yl-N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-pyridazin-3-yl-N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenyl]pyrrolidine-3-carboxamide is O=C(Nc1ccc(C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1)C1CCN(c2cccnn2)C1.
What is the InChIKey of 1-pyridazin-3-yl-N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenyl]pyrrolidine-3-carboxamide?
The InChIKey is DRLGPYSDNFHGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c29-28(30,31)23-7-3-21(4-8-23)27(38)35-15-11-20(12-16-35)19-5-9-24(10-6-19)33-26(37)22-13-17-36(18-22)25-2-1-14-32-34-25/h1-10,14,20,22H,11-13,15-18H2,(H,33,37).
What are the key properties of 1-pyridazin-3-yl-N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenyl]pyrrolidine-3-carboxamide?
1-pyridazin-3-yl-N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenyl]pyrrolidine-3-carboxamide has a molecular weight of 523.56 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridazin-3-yl-N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 90012344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).