4-chloro-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-iodopyridine-2-carboxamide

C18H19ClIN3O2 — CID 118407429

IUPAC4-chloro-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-iodopyridine-2-carboxamide
SMILESC[C@@H]1CN(c2ccc(NC(=O)c3nccc(Cl)c3I)cc2)C[C@H](C)O1
InChIInChI=1S/C18H19ClIN3O2/c1-11-9-23(10-12(2)25-11)14-5-3-13(4-6-14)22-18(24)17-16(20)15(19)7-8-21-17/h3-8,11-12H,9-10H2,1-2H3,(H,22,24)/t11-,12+
InChIKeyDRBUHYPPTNCXRU-TXEJJXNPSA-N
MW471.73 g/mol
LogP4.21
Rot. Bonds3

About 4-chloro-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-iodopyridine-2-carboxamide

4-chloro-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-iodopyridine-2-carboxamide (PubChem CID 118407429) has the molecular formula C18H19ClIN3O2 and a molecular weight of 471.73 g/mol. Its IUPAC name is 4-chloro-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-iodopyridine-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-iodopyridine-2-carboxamide
PubChem CID118407429
Molecular FormulaC18H19ClIN3O2
Molecular Weight471.73 g/mol
Exact Mass471.02
IUPAC Name4-chloro-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-iodopyridine-2-carboxamide
SMILESC[C@@H]1CN(c2ccc(NC(=O)c3nccc(Cl)c3I)cc2)C[C@H](C)O1
InChIInChI=1S/C18H19ClIN3O2/c1-11-9-23(10-12(2)25-11)14-5-3-13(4-6-14)22-18(24)17-16(20)15(19)7-8-21-17/h3-8,11-12H,9-10H2,1-2H3,(H,22,24)/t11-,12+
InChIKeyDRBUHYPPTNCXRU-TXEJJXNPSA-N
XLogP4.21
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.73
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-iodopyridine-2-carboxamide?
The IUPAC name of 4-chloro-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-iodopyridine-2-carboxamide (CID 118407429) is 4-chloro-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-iodopyridine-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-iodopyridine-2-carboxamide?
The canonical SMILES for 4-chloro-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-iodopyridine-2-carboxamide is C[C@@H]1CN(c2ccc(NC(=O)c3nccc(Cl)c3I)cc2)C[C@H](C)O1.
What is the InChIKey of 4-chloro-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-iodopyridine-2-carboxamide?
The InChIKey is DRBUHYPPTNCXRU-TXEJJXNPSA-N. The full InChI is InChI=1S/C18H19ClIN3O2/c1-11-9-23(10-12(2)25-11)14-5-3-13(4-6-14)22-18(24)17-16(20)15(19)7-8-21-17/h3-8,11-12H,9-10H2,1-2H3,(H,22,24)/t11-,12+.
What are the key properties of 4-chloro-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-iodopyridine-2-carboxamide?
4-chloro-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-iodopyridine-2-carboxamide has a molecular weight of 471.73 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-iodopyridine-2-carboxamide is sourced from PubChem (CID 118407429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).