N'-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(4-methylbenzoyl)pyrrolidine-2-carbohydrazide

C23H26ClF3N4O2 — CID 110208536

IUPACN'-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(4-methylbenzoyl)pyrrolidine-2-carbohydrazide
SMILESCc1ccc(C(=O)N(NC(=O)C2CCCN2c2ncc(C(F)(F)F)cc2Cl)C(C)(C)C)cc1
InChIInChI=1S/C23H26ClF3N4O2/c1-14-7-9-15(10-8-14)21(33)31(22(2,3)4)29-20(32)18-6-5-11-30(18)19-17(24)12-16(13-28-19)23(25,26)27/h7-10,12-13,18H,5-6,11H2,1-4H3,(H,29,32)
InChIKeyMSBDMBBBHRAGPA-UHFFFAOYSA-N
MW482.93 g/mol
LogP5.00
Rot. Bonds3

About N'-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(4-methylbenzoyl)pyrrolidine-2-carbohydrazide

N'-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(4-methylbenzoyl)pyrrolidine-2-carbohydrazide (PubChem CID 110208536) has the molecular formula C23H26ClF3N4O2 and a molecular weight of 482.93 g/mol. Its IUPAC name is N'-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(4-methylbenzoyl)pyrrolidine-2-carbohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(4-methylbenzoyl)pyrrolidine-2-carbohydrazide
PubChem CID110208536
Molecular FormulaC23H26ClF3N4O2
Molecular Weight482.93 g/mol
Exact Mass482.17
IUPAC NameN'-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(4-methylbenzoyl)pyrrolidine-2-carbohydrazide
SMILESCc1ccc(C(=O)N(NC(=O)C2CCCN2c2ncc(C(F)(F)F)cc2Cl)C(C)(C)C)cc1
InChIInChI=1S/C23H26ClF3N4O2/c1-14-7-9-15(10-8-14)21(33)31(22(2,3)4)29-20(32)18-6-5-11-30(18)19-17(24)12-16(13-28-19)23(25,26)27/h7-10,12-13,18H,5-6,11H2,1-4H3,(H,29,32)
InChIKeyMSBDMBBBHRAGPA-UHFFFAOYSA-N
XLogP5.00
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.93
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 134032254
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110208974
N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 154833189
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 166191312
N-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 166600949
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]acetic acid
CID 61370313
1-(5-bromo-3-chloro-2-pyridinyl)-N-methylpyrrolidine-2-carboxamide
CID 103583251
N-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methyl]ethanamine
CID 62592867
2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid
CID 120515805
(2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]azetidine-2-carboxamide
CID 67953732
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 46680040
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]piperidine-4-carboxamide
CID 55783271

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(4-methylbenzoyl)pyrrolidine-2-carbohydrazide?
The IUPAC name of N'-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(4-methylbenzoyl)pyrrolidine-2-carbohydrazide (CID 110208536) is N'-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(4-methylbenzoyl)pyrrolidine-2-carbohydrazide.
What is the SMILES notation for N'-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(4-methylbenzoyl)pyrrolidine-2-carbohydrazide?
The canonical SMILES for N'-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(4-methylbenzoyl)pyrrolidine-2-carbohydrazide is Cc1ccc(C(=O)N(NC(=O)C2CCCN2c2ncc(C(F)(F)F)cc2Cl)C(C)(C)C)cc1.
What is the InChIKey of N'-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(4-methylbenzoyl)pyrrolidine-2-carbohydrazide?
The InChIKey is MSBDMBBBHRAGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N4O2/c1-14-7-9-15(10-8-14)21(33)31(22(2,3)4)29-20(32)18-6-5-11-30(18)19-17(24)12-16(13-28-19)23(25,26)27/h7-10,12-13,18H,5-6,11H2,1-4H3,(H,29,32).
What are the key properties of N'-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(4-methylbenzoyl)pyrrolidine-2-carbohydrazide?
N'-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(4-methylbenzoyl)pyrrolidine-2-carbohydrazide has a molecular weight of 482.93 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(4-methylbenzoyl)pyrrolidine-2-carbohydrazide is sourced from PubChem (CID 110208536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).