methyl 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidine-3-carbonyl]piperazine-1-carboxylate

C16H18ClF3N4O3 — CID 110208778

IUPACmethyl 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidine-3-carbonyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)C2CN(c3ncc(C(F)(F)F)cc3Cl)C2)CC1
InChIInChI=1S/C16H18ClF3N4O3/c1-27-15(26)23-4-2-22(3-5-23)14(25)10-8-24(9-10)13-12(17)6-11(7-21-13)16(18,19)20/h6-7,10H,2-5,8-9H2,1H3
InChIKeyHWYSLBFKWNPGDJ-UHFFFAOYSA-N
MW406.79 g/mol
LogP2.10
Rot. Bonds2

About methyl 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidine-3-carbonyl]piperazine-1-carboxylate

methyl 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 110208778) has the molecular formula C16H18ClF3N4O3 and a molecular weight of 406.79 g/mol. Its IUPAC name is methyl 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID110208778
Molecular FormulaC16H18ClF3N4O3
Molecular Weight406.79 g/mol
Exact Mass406.10
IUPAC Namemethyl 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidine-3-carbonyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)C2CN(c3ncc(C(F)(F)F)cc3Cl)C2)CC1
InChIInChI=1S/C16H18ClF3N4O3/c1-27-15(26)23-4-2-22(3-5-23)14(25)10-8-24(9-10)13-12(17)6-11(7-21-13)16(18,19)20/h6-7,10H,2-5,8-9H2,1H3
InChIKeyHWYSLBFKWNPGDJ-UHFFFAOYSA-N
XLogP2.10
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.79
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidine-3-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

methyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 2775349
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methoxyazepan-1-yl)methanone
CID 155947936
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-[4-(piperidine-1-carbonyl)piperidin-1-yl]methanone
CID 112767126
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 2766908
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2,2-dichlorocyclopropyl)methanone
CID 78781777
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
N-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 166600949
2-[4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]propanamide
CID 86955164
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 44756867
4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 27826347
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetic acid
CID 64616049
(4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 27826301

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidine-3-carbonyl]piperazine-1-carboxylate (CID 110208778) is methyl 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidine-3-carbonyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)C2CN(c3ncc(C(F)(F)F)cc3Cl)C2)CC1.
What is the InChIKey of methyl 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is HWYSLBFKWNPGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4O3/c1-27-15(26)23-4-2-22(3-5-23)14(25)10-8-24(9-10)13-12(17)6-11(7-21-13)16(18,19)20/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of methyl 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidine-3-carbonyl]piperazine-1-carboxylate?
methyl 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 406.79 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 110208778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).