4-[(6-chloro-3-pyridinyl)methyl]-1-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide

C25H27ClN2O3 — CID 54755840

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-1-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide
SMILESCCOc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Cc2ccc(Cl)nc2)c2ccccc12
InChIInChI=1S/C25H27ClN2O3/c1-2-31-24-19-8-4-3-7-18(19)17(13-16-11-12-23(26)27-15-16)14-20(24)25(30)28-21-9-5-6-10-22(21)29/h3-4,7-8,11-12,14-15,21-22,29H,2,5-6,9-10,13H2,1H3,(H,28,30)/t21-,22-/m0/s1
InChIKeyZQESGELAJPFMME-VXKWHMMOSA-N
MW438.96 g/mol
LogP4.91
Rot. Bonds6

About 4-[(6-chloro-3-pyridinyl)methyl]-1-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide

4-[(6-chloro-3-pyridinyl)methyl]-1-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide (PubChem CID 54755840) has the molecular formula C25H27ClN2O3 and a molecular weight of 438.96 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-1-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-1-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide
PubChem CID54755840
Molecular FormulaC25H27ClN2O3
Molecular Weight438.96 g/mol
Exact Mass438.17
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-1-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide
SMILESCCOc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Cc2ccc(Cl)nc2)c2ccccc12
InChIInChI=1S/C25H27ClN2O3/c1-2-31-24-19-8-4-3-7-18(19)17(13-16-11-12-23(26)27-15-16)14-20(24)25(30)28-21-9-5-6-10-22(21)29/h3-4,7-8,11-12,14-15,21-22,29H,2,5-6,9-10,13H2,1H3,(H,28,30)/t21-,22-/m0/s1
InChIKeyZQESGELAJPFMME-VXKWHMMOSA-N
XLogP4.91
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[(6-chloro-3-pyridinyl)methyl]-1-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-1-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide (CID 54755840) is 4-[(6-chloro-3-pyridinyl)methyl]-1-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-1-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-1-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide is CCOc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Cc2ccc(Cl)nc2)c2ccccc12.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-1-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide?
The InChIKey is ZQESGELAJPFMME-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H27ClN2O3/c1-2-31-24-19-8-4-3-7-18(19)17(13-16-11-12-23(26)27-15-16)14-20(24)25(30)28-21-9-5-6-10-22(21)29/h3-4,7-8,11-12,14-15,21-22,29H,2,5-6,9-10,13H2,1H3,(H,28,30)/t21-,22-/m0/s1.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-1-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide?
4-[(6-chloro-3-pyridinyl)methyl]-1-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide has a molecular weight of 438.96 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-1-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide is sourced from PubChem (CID 54755840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).