(3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[2-fluoro-5-(3-methoxypropoxy)-4-propan-2-ylphenyl]piperidine-3,5-dicarboxamide;hydrochloride

C31H51ClFN3O5 — CID 118709237

IUPAC(3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[2-fluoro-5-(3-methoxypropoxy)-4-propan-2-ylphenyl]piperidine-3,5-dicarboxamide;hydrochloride
SMILESCCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCCCOC)c(C(C)C)cc2F)C2CC2)C1.Cl
InChIInChI=1S/C31H50FN3O5.ClH/c1-7-39-19-24(13-20(2)3)34-30(36)22-14-23(18-33-17-22)31(37)35(25-9-10-25)28-16-29(40-12-8-11-38-6)26(21(4)5)15-27(28)32;/h15-16,20-25,33H,7-14,17-19H2,1-6H3,(H,34,36);1H/t22-,23+,24+;/m0./s1
InChIKeyXTYMTNNYOPCGBO-BAUONJEJSA-N
MW600.22 g/mol
LogP5.07
Rot. Bonds16

About (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[2-fluoro-5-(3-methoxypropoxy)-4-propan-2-ylphenyl]piperidine-3,5-dicarboxamide;hydrochloride

(3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[2-fluoro-5-(3-methoxypropoxy)-4-propan-2-ylphenyl]piperidine-3,5-dicarboxamide;hydrochloride (PubChem CID 118709237) has the molecular formula C31H51ClFN3O5 and a molecular weight of 600.22 g/mol. Its IUPAC name is (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[2-fluoro-5-(3-methoxypropoxy)-4-propan-2-ylphenyl]piperidine-3,5-dicarboxamide;hydrochloride.

Molecular Properties

Compound Name(3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[2-fluoro-5-(3-methoxypropoxy)-4-propan-2-ylphenyl]piperidine-3,5-dicarboxamide;hydrochloride
PubChem CID118709237
Molecular FormulaC31H51ClFN3O5
Molecular Weight600.22 g/mol
Exact Mass599.35
IUPAC Name(3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[2-fluoro-5-(3-methoxypropoxy)-4-propan-2-ylphenyl]piperidine-3,5-dicarboxamide;hydrochloride
SMILESCCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCCCOC)c(C(C)C)cc2F)C2CC2)C1.Cl
InChIInChI=1S/C31H50FN3O5.ClH/c1-7-39-19-24(13-20(2)3)34-30(36)22-14-23(18-33-17-22)31(37)35(25-9-10-25)28-16-29(40-12-8-11-38-6)26(21(4)5)15-27(28)32;/h15-16,20-25,33H,7-14,17-19H2,1-6H3,(H,34,36);1H/t22-,23+,24+;/m0./s1
InChIKeyXTYMTNNYOPCGBO-BAUONJEJSA-N
XLogP5.07
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.22
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[2-fluoro-5-(3-methoxypropoxy)-4-propan-2-ylphenyl]piperidine-3,5-dicarboxamide;hydrochloride?
The IUPAC name of (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[2-fluoro-5-(3-methoxypropoxy)-4-propan-2-ylphenyl]piperidine-3,5-dicarboxamide;hydrochloride (CID 118709237) is (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[2-fluoro-5-(3-methoxypropoxy)-4-propan-2-ylphenyl]piperidine-3,5-dicarboxamide;hydrochloride.
What is the SMILES notation for (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[2-fluoro-5-(3-methoxypropoxy)-4-propan-2-ylphenyl]piperidine-3,5-dicarboxamide;hydrochloride?
The canonical SMILES for (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[2-fluoro-5-(3-methoxypropoxy)-4-propan-2-ylphenyl]piperidine-3,5-dicarboxamide;hydrochloride is CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCCCOC)c(C(C)C)cc2F)C2CC2)C1.Cl.
What is the InChIKey of (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[2-fluoro-5-(3-methoxypropoxy)-4-propan-2-ylphenyl]piperidine-3,5-dicarboxamide;hydrochloride?
The InChIKey is XTYMTNNYOPCGBO-BAUONJEJSA-N. The full InChI is InChI=1S/C31H50FN3O5.ClH/c1-7-39-19-24(13-20(2)3)34-30(36)22-14-23(18-33-17-22)31(37)35(25-9-10-25)28-16-29(40-12-8-11-38-6)26(21(4)5)15-27(28)32;/h15-16,20-25,33H,7-14,17-19H2,1-6H3,(H,34,36);1H/t22-,23+,24+;/m0./s1.
What are the key properties of (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[2-fluoro-5-(3-methoxypropoxy)-4-propan-2-ylphenyl]piperidine-3,5-dicarboxamide;hydrochloride?
(3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[2-fluoro-5-(3-methoxypropoxy)-4-propan-2-ylphenyl]piperidine-3,5-dicarboxamide;hydrochloride has a molecular weight of 600.22 g/mol, XLogP of 5.07, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[2-fluoro-5-(3-methoxypropoxy)-4-propan-2-ylphenyl]piperidine-3,5-dicarboxamide;hydrochloride is sourced from PubChem (CID 118709237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).