5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(trifluoromethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

C18H25ClF3N5O — CID 53322460

IUPAC5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(trifluoromethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCNC(=O)c1cnc(N2CCN(C3CCN(C(F)(F)F)CC3)[C@@H](C)C2)c(Cl)c1
InChIInChI=1S/C18H25ClF3N5O/c1-12-11-25(16-15(19)9-13(10-24-16)17(28)23-2)7-8-27(12)14-3-5-26(6-4-14)18(20,21)22/h9-10,12,14H,3-8,11H2,1-2H3,(H,23,28)/t12-/m0/s1
InChIKeyREMZBQYUEFNDED-LBPRGKRZSA-N
MW419.88 g/mol
LogP2.59
Rot. Bonds3

About 5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(trifluoromethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(trifluoromethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 53322460) has the molecular formula C18H25ClF3N5O and a molecular weight of 419.88 g/mol. Its IUPAC name is 5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(trifluoromethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(trifluoromethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
PubChem CID53322460
Molecular FormulaC18H25ClF3N5O
Molecular Weight419.88 g/mol
Exact Mass419.17
IUPAC Name5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(trifluoromethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCNC(=O)c1cnc(N2CCN(C3CCN(C(F)(F)F)CC3)[C@@H](C)C2)c(Cl)c1
InChIInChI=1S/C18H25ClF3N5O/c1-12-11-25(16-15(19)9-13(10-24-16)17(28)23-2)7-8-27(12)14-3-5-26(6-4-14)18(20,21)22/h9-10,12,14H,3-8,11H2,1-2H3,(H,23,28)/t12-/m0/s1
InChIKeyREMZBQYUEFNDED-LBPRGKRZSA-N
XLogP2.59
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(trifluoromethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(trifluoromethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (CID 53322460) is 5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(trifluoromethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(trifluoromethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(trifluoromethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is CNC(=O)c1cnc(N2CCN(C3CCN(C(F)(F)F)CC3)[C@@H](C)C2)c(Cl)c1.
What is the InChIKey of 5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(trifluoromethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is REMZBQYUEFNDED-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25ClF3N5O/c1-12-11-25(16-15(19)9-13(10-24-16)17(28)23-2)7-8-27(12)14-3-5-26(6-4-14)18(20,21)22/h9-10,12,14H,3-8,11H2,1-2H3,(H,23,28)/t12-/m0/s1.
What are the key properties of 5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(trifluoromethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(trifluoromethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 419.88 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(trifluoromethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 53322460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).