2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-2-(trifluoromethyl)oxolane-2-carbonyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide

C23H32ClF3N4O3 — CID 134437422

IUPAC2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-2-(trifluoromethyl)oxolane-2-carbonyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(N2CCC(CCCN(C)C(=O)[C@]3(C(F)(F)F)CCCO3)CC2)nc1Cl
InChIInChI=1S/C23H32ClF3N4O3/c1-29(2)20(32)17-7-8-18(28-19(17)24)31-13-9-16(10-14-31)6-4-12-30(3)21(33)22(23(25,26)27)11-5-15-34-22/h7-8,16H,4-6,9-15H2,1-3H3/t22-/m0/s1
InChIKeyZENPCNJRFGCLKS-QFIPXVFZSA-N
MW504.98 g/mol
LogP4.00
Rot. Bonds7

About 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-2-(trifluoromethyl)oxolane-2-carbonyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide

2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-2-(trifluoromethyl)oxolane-2-carbonyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 134437422) has the molecular formula C23H32ClF3N4O3 and a molecular weight of 504.98 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-2-(trifluoromethyl)oxolane-2-carbonyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-2-(trifluoromethyl)oxolane-2-carbonyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
PubChem CID134437422
Molecular FormulaC23H32ClF3N4O3
Molecular Weight504.98 g/mol
Exact Mass504.21
IUPAC Name2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-2-(trifluoromethyl)oxolane-2-carbonyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(N2CCC(CCCN(C)C(=O)[C@]3(C(F)(F)F)CCCO3)CC2)nc1Cl
InChIInChI=1S/C23H32ClF3N4O3/c1-29(2)20(32)17-7-8-18(28-19(17)24)31-13-9-16(10-14-31)6-4-12-30(3)21(33)22(23(25,26)27)11-5-15-34-22/h7-8,16H,4-6,9-15H2,1-3H3/t22-/m0/s1
InChIKeyZENPCNJRFGCLKS-QFIPXVFZSA-N
XLogP4.00
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.98
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-2-(trifluoromethyl)oxolane-2-carbonyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-2-(trifluoromethyl)oxolane-2-carbonyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide (CID 134437422) is 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-2-(trifluoromethyl)oxolane-2-carbonyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-2-(trifluoromethyl)oxolane-2-carbonyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-2-(trifluoromethyl)oxolane-2-carbonyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide is CN(C)C(=O)c1ccc(N2CCC(CCCN(C)C(=O)[C@]3(C(F)(F)F)CCCO3)CC2)nc1Cl.
What is the InChIKey of 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-2-(trifluoromethyl)oxolane-2-carbonyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is ZENPCNJRFGCLKS-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H32ClF3N4O3/c1-29(2)20(32)17-7-8-18(28-19(17)24)31-13-9-16(10-14-31)6-4-12-30(3)21(33)22(23(25,26)27)11-5-15-34-22/h7-8,16H,4-6,9-15H2,1-3H3/t22-/m0/s1.
What are the key properties of 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-2-(trifluoromethyl)oxolane-2-carbonyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide?
2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-2-(trifluoromethyl)oxolane-2-carbonyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 504.98 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-2-(trifluoromethyl)oxolane-2-carbonyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134437422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).