[1-(cyclopropylmethyl)piperidin-4-yl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate

C26H38FN3O2 — CID 130453453

IUPAC[1-(cyclopropylmethyl)piperidin-4-yl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
SMILESO=C(OCC1CCN(CC2CC2)CC1)N1CCC(F)(CNC2CC2c2ccccc2)CC1
InChIInChI=1S/C26H38FN3O2/c27-26(19-28-24-16-23(24)22-4-2-1-3-5-22)10-14-30(15-11-26)25(31)32-18-21-8-12-29(13-9-21)17-20-6-7-20/h1-5,20-21,23-24,28H,6-19H2
InChIKeyHPDSGQOYZNFTEZ-UHFFFAOYSA-N
MW443.61 g/mol
LogP4.19
Rot. Bonds8

About [1-(cyclopropylmethyl)piperidin-4-yl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate

[1-(cyclopropylmethyl)piperidin-4-yl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 130453453) has the molecular formula C26H38FN3O2 and a molecular weight of 443.61 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)piperidin-4-yl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)piperidin-4-yl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
PubChem CID130453453
Molecular FormulaC26H38FN3O2
Molecular Weight443.61 g/mol
Exact Mass443.29
IUPAC Name[1-(cyclopropylmethyl)piperidin-4-yl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
SMILESO=C(OCC1CCN(CC2CC2)CC1)N1CCC(F)(CNC2CC2c2ccccc2)CC1
InChIInChI=1S/C26H38FN3O2/c27-26(19-28-24-16-23(24)22-4-2-1-3-5-22)10-14-30(15-11-26)25(31)32-18-21-8-12-29(13-9-21)17-20-6-7-20/h1-5,20-21,23-24,28H,6-19H2
InChIKeyHPDSGQOYZNFTEZ-UHFFFAOYSA-N
XLogP4.19
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)piperidin-4-yl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of [1-(cyclopropylmethyl)piperidin-4-yl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate (CID 130453453) is [1-(cyclopropylmethyl)piperidin-4-yl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for [1-(cyclopropylmethyl)piperidin-4-yl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for [1-(cyclopropylmethyl)piperidin-4-yl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate is O=C(OCC1CCN(CC2CC2)CC1)N1CCC(F)(CNC2CC2c2ccccc2)CC1.
What is the InChIKey of [1-(cyclopropylmethyl)piperidin-4-yl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is HPDSGQOYZNFTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FN3O2/c27-26(19-28-24-16-23(24)22-4-2-1-3-5-22)10-14-30(15-11-26)25(31)32-18-21-8-12-29(13-9-21)17-20-6-7-20/h1-5,20-21,23-24,28H,6-19H2.
What are the key properties of [1-(cyclopropylmethyl)piperidin-4-yl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate?
[1-(cyclopropylmethyl)piperidin-4-yl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 443.61 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)piperidin-4-yl]methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 130453453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).