(1S,2R,3S,4R)-3-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C20H25F2N3O — CID 118784005

IUPAC(1S,2R,3S,4R)-3-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESN[C@@H]1[C@H](C(=O)NC2CCN(Cc3ccc(F)c(F)c3)CC2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C20H25F2N3O/c21-16-4-1-12(9-17(16)22)11-25-7-5-15(6-8-25)24-20(26)18-13-2-3-14(10-13)19(18)23/h1-4,9,13-15,18-19H,5-8,10-11,23H2,(H,24,26)/t13-,14+,18-,19+/m1/s1
InChIKeyYGDSJAVNSUKJEG-CFGMGRTJSA-N
MW361.44 g/mol
LogP2.19
Rot. Bonds4

About (1S,2R,3S,4R)-3-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2R,3S,4R)-3-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 118784005) has the molecular formula C20H25F2N3O and a molecular weight of 361.44 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID118784005
Molecular FormulaC20H25F2N3O
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name(1S,2R,3S,4R)-3-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESN[C@@H]1[C@H](C(=O)NC2CCN(Cc3ccc(F)c(F)c3)CC2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C20H25F2N3O/c21-16-4-1-12(9-17(16)22)11-25-7-5-15(6-8-25)24-20(26)18-13-2-3-14(10-13)19(18)23/h1-4,9,13-15,18-19H,5-8,10-11,23H2,(H,24,26)/t13-,14+,18-,19+/m1/s1
InChIKeyYGDSJAVNSUKJEG-CFGMGRTJSA-N
XLogP2.19
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,4R)-3-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Related Compounds

3-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]bicyclo[2.2.1]heptane-2-carboxamide
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1-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 119857361
2-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]benzamide
CID 119946714
3-(aminomethyl)-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-methoxycyclobutane-1-carboxamide
CID 166276322
N-cyclopropyl-4-[(3,4-difluorophenyl)methyl]morpholine-2-carboxamide
CID 155981047
3-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]benzamide;dihydrochloride
CID 119857402
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(1-hydroxypropan-2-yl)urea
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CID 120669814
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-4-propan-2-ylbenzamide
CID 55835804
cis-(1R,2S)-2-amino-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]cyclopentane-1-carboxamide
CID 124687769
ethyl N-[(2R)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 51962732

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2R,3S,4R)-3-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 118784005) is (1S,2R,3S,4R)-3-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2R,3S,4R)-3-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2R,3S,4R)-3-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is N[C@@H]1[C@H](C(=O)NC2CCN(Cc3ccc(F)c(F)c3)CC2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,2R,3S,4R)-3-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is YGDSJAVNSUKJEG-CFGMGRTJSA-N. The full InChI is InChI=1S/C20H25F2N3O/c21-16-4-1-12(9-17(16)22)11-25-7-5-15(6-8-25)24-20(26)18-13-2-3-14(10-13)19(18)23/h1-4,9,13-15,18-19H,5-8,10-11,23H2,(H,24,26)/t13-,14+,18-,19+/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2R,3S,4R)-3-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 361.44 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 118784005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).