trans-(1R,2R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-2-methylcyclopropane-1-carboxamide

C16H22FN3O — CID 124690541

IUPACtrans-(1R,2R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)NCc1ccc(N2CCNCC2)c(F)c1
InChIInChI=1S/C16H22FN3O/c1-11-8-13(11)16(21)19-10-12-2-3-15(14(17)9-12)20-6-4-18-5-7-20/h2-3,9,11,13,18H,4-8,10H2,1H3,(H,19,21)/t11-,13-/m1/s1
InChIKeyLULRUWJZSNBBNP-DGCLKSJQSA-N
MW291.37 g/mol
LogP1.51
Rot. Bonds4

About trans-(1R,2R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-2-methylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 124690541) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-2-methylcyclopropane-1-carboxamide
PubChem CID124690541
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Nametrans-(1R,2R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)NCc1ccc(N2CCNCC2)c(F)c1
InChIInChI=1S/C16H22FN3O/c1-11-8-13(11)16(21)19-10-12-2-3-15(14(17)9-12)20-6-4-18-5-7-20/h2-3,9,11,13,18H,4-8,10H2,1H3,(H,19,21)/t11-,13-/m1/s1
InChIKeyLULRUWJZSNBBNP-DGCLKSJQSA-N
XLogP1.51
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 110904323
N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]cyclopropanecarboxamide
CID 68873168
(2S,3R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 124697308
1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(2-methylcyclopropyl)urea
CID 110929833
N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2-nitrocyclopropane-1-carboxamide
CID 71886355
trans-(1R,2R)-2-(3-chlorophenyl)-N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]cyclopropane-1-carboxamide
CID 95764847
trans-(1S,2S)-2-amino-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]cyclopentane-1-carboxamide
CID 124698857
trans-(1R,2R)-2-amino-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]cyclopentane-1-carboxamide
CID 124700252
2-(3-fluoro-4-piperazin-1-ylphenyl)acetaldehyde
CID 87765798
N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]cyclobutanecarboxamide
CID 47062619
N-[(4-hydroxyphenyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 47148508
N-(3-fluoro-4-piperazin-1-ylphenyl)acetamide
CID 20785639

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-2-methylcyclopropane-1-carboxamide (CID 124690541) is trans-(1R,2R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-2-methylcyclopropane-1-carboxamide is C[C@@H]1C[C@H]1C(=O)NCc1ccc(N2CCNCC2)c(F)c1.
What is the InChIKey of trans-(1R,2R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is LULRUWJZSNBBNP-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-11-8-13(11)16(21)19-10-12-2-3-15(14(17)9-12)20-6-4-18-5-7-20/h2-3,9,11,13,18H,4-8,10H2,1H3,(H,19,21)/t11-,13-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-2-methylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 291.37 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 124690541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).