4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide

C29H31FN4O2 — CID 122668785

IUPAC4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide
SMILESN#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3O)c(F)c3ccccc23)CC1
InChIInChI=1S/C29H31FN4O2/c30-27-22-8-2-1-7-21(22)20(17-23(27)28(36)33-24-9-3-4-10-25(24)35)18-34-15-12-29(19-31,13-16-34)26-11-5-6-14-32-26/h1-2,5-8,11,14,17,24-25,35H,3-4,9-10,12-13,15-16,18H2,(H,33,36)/t24-,25-/m0/s1
InChIKeyVMJJGOKGXBMAEQ-DQEYMECFSA-N
MW486.59 g/mol
LogP4.46
Rot. Bonds5

About 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide

4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide (PubChem CID 122668785) has the molecular formula C29H31FN4O2 and a molecular weight of 486.59 g/mol. Its IUPAC name is 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide
PubChem CID122668785
Molecular FormulaC29H31FN4O2
Molecular Weight486.59 g/mol
Exact Mass486.24
IUPAC Name4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide
SMILESN#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3O)c(F)c3ccccc23)CC1
InChIInChI=1S/C29H31FN4O2/c30-27-22-8-2-1-7-21(22)20(17-23(27)28(36)33-24-9-3-4-10-25(24)35)18-34-15-12-29(19-31,13-16-34)26-11-5-6-14-32-26/h1-2,5-8,11,14,17,24-25,35H,3-4,9-10,12-13,15-16,18H2,(H,33,36)/t24-,25-/m0/s1
InChIKeyVMJJGOKGXBMAEQ-DQEYMECFSA-N
XLogP4.46
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide?
The IUPAC name of 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide (CID 122668785) is 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide.
What is the SMILES notation for 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide?
The canonical SMILES for 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide is N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3O)c(F)c3ccccc23)CC1.
What is the InChIKey of 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide?
The InChIKey is VMJJGOKGXBMAEQ-DQEYMECFSA-N. The full InChI is InChI=1S/C29H31FN4O2/c30-27-22-8-2-1-7-21(22)20(17-23(27)28(36)33-24-9-3-4-10-25(24)35)18-34-15-12-29(19-31,13-16-34)26-11-5-6-14-32-26/h1-2,5-8,11,14,17,24-25,35H,3-4,9-10,12-13,15-16,18H2,(H,33,36)/t24-,25-/m0/s1.
What are the key properties of 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide?
4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide has a molecular weight of 486.59 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide is sourced from PubChem (CID 122668785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).