N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-difluoropiperidine-1-carboxamide

C18H25F2N3O2 — CID 142428361

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-difluoropiperidine-1-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCC(F)(F)CC1
InChIInChI=1S/C18H25F2N3O2/c19-18(20)6-9-23(10-7-18)17(25)21-11-16(24)13-22-8-5-14-3-1-2-4-15(14)12-22/h1-4,16,24H,5-13H2,(H,21,25)/t16-/m0/s1
InChIKeySJADNBREIDSCEB-INIZCTEOSA-N
MW353.41 g/mol
LogP1.85
Rot. Bonds4

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-difluoropiperidine-1-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-difluoropiperidine-1-carboxamide (PubChem CID 142428361) has the molecular formula C18H25F2N3O2 and a molecular weight of 353.41 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-difluoropiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-difluoropiperidine-1-carboxamide
PubChem CID142428361
Molecular FormulaC18H25F2N3O2
Molecular Weight353.41 g/mol
Exact Mass353.19
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-difluoropiperidine-1-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCC(F)(F)CC1
InChIInChI=1S/C18H25F2N3O2/c19-18(20)6-9-23(10-7-18)17(25)21-11-16(24)13-22-8-5-14-3-1-2-4-15(14)12-22/h1-4,16,24H,5-13H2,(H,21,25)/t16-/m0/s1
InChIKeySJADNBREIDSCEB-INIZCTEOSA-N
XLogP1.85
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-difluoropiperidine-1-carboxamide with MolForge

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Related Compounds

N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)morpholine-4-carboxamide
CID 121661890
US11485731, Example 1BU
CID 142428207
1-(1-Ethylpiperidin-4-yl)-3-(4-fluorobenzyl)-1-(1-(2-hydroxyethyl)piperidin-4-yl)urea
CID 46884512
US11365205, Example 20
CID 139527011
US11485731, Example 1AY
CID 142428202
US11485731, Example 1AO
CID 142428206
US11485731, Example 1CO
CID 142428214
US11485731, Example 1AX
CID 142428223
US11485731, Example 1U
CID 142428235
US11485731, Example 1BJ
CID 142428242
US11485731, Example 1AN
CID 142428244
US11485731, Example 1AG
CID 142428260

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-difluoropiperidine-1-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-difluoropiperidine-1-carboxamide (CID 142428361) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-difluoropiperidine-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-difluoropiperidine-1-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-difluoropiperidine-1-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCC(F)(F)CC1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-difluoropiperidine-1-carboxamide?
The InChIKey is SJADNBREIDSCEB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25F2N3O2/c19-18(20)6-9-23(10-7-18)17(25)21-11-16(24)13-22-8-5-14-3-1-2-4-15(14)12-22/h1-4,16,24H,5-13H2,(H,21,25)/t16-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-difluoropiperidine-1-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-difluoropiperidine-1-carboxamide has a molecular weight of 353.41 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-difluoropiperidine-1-carboxamide is sourced from PubChem (CID 142428361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).