N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-4-carboxamide

C29H31F3IN5O2 — CID 68735535

IUPACN-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-4-carboxamide
SMILESO=C(NC1CCN(Cc2ccncc2)C(I)C1)c1ccnc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C29H31F3IN5O2/c30-29(31,32)22-1-3-24(4-2-22)37-15-9-25(10-16-37)40-27-17-21(7-13-35-27)28(39)36-23-8-14-38(26(33)18-23)19-20-5-11-34-12-6-20/h1-7,11-13,17,23,25-26H,8-10,14-16,18-19H2,(H,36,39)
InChIKeyHHIRBJMUQKXCLE-UHFFFAOYSA-N
MW665.50 g/mol
LogP5.70
Rot. Bonds7

About N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-4-carboxamide

N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-4-carboxamide (PubChem CID 68735535) has the molecular formula C29H31F3IN5O2 and a molecular weight of 665.50 g/mol. Its IUPAC name is N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-4-carboxamide
PubChem CID68735535
Molecular FormulaC29H31F3IN5O2
Molecular Weight665.50 g/mol
Exact Mass665.15
IUPAC NameN-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-4-carboxamide
SMILESO=C(NC1CCN(Cc2ccncc2)C(I)C1)c1ccnc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C29H31F3IN5O2/c30-29(31,32)22-1-3-24(4-2-22)37-15-9-25(10-16-37)40-27-17-21(7-13-35-27)28(39)36-23-8-14-38(26(33)18-23)19-20-5-11-34-12-6-20/h1-7,11-13,17,23,25-26H,8-10,14-16,18-19H2,(H,36,39)
InChIKeyHHIRBJMUQKXCLE-UHFFFAOYSA-N
XLogP5.70
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.50
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-4-carboxamide?
The IUPAC name of N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-4-carboxamide (CID 68735535) is N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-4-carboxamide.
What is the SMILES notation for N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-4-carboxamide?
The canonical SMILES for N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-4-carboxamide is O=C(NC1CCN(Cc2ccncc2)C(I)C1)c1ccnc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-4-carboxamide?
The InChIKey is HHIRBJMUQKXCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3IN5O2/c30-29(31,32)22-1-3-24(4-2-22)37-15-9-25(10-16-37)40-27-17-21(7-13-35-27)28(39)36-23-8-14-38(26(33)18-23)19-20-5-11-34-12-6-20/h1-7,11-13,17,23,25-26H,8-10,14-16,18-19H2,(H,36,39).
What are the key properties of N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-4-carboxamide?
N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-4-carboxamide has a molecular weight of 665.50 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-4-carboxamide is sourced from PubChem (CID 68735535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).