cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide

C27H33FN4O5 — CID 129256207

IUPACcis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide
SMILESCN(C)C(=O)[C@@H]1C[C@@H]1C(=O)Nc1cccc(-c2ccc(O[C@H]3CCN(C(=O)CO)C[C@H]3F)c(CN)c2)c1
InChIInChI=1S/C27H33FN4O5/c1-31(2)27(36)21-12-20(21)26(35)30-19-5-3-4-16(11-19)17-6-7-23(18(10-17)13-29)37-24-8-9-32(14-22(24)28)25(34)15-33/h3-7,10-11,20-22,24,33H,8-9,12-15,29H2,1-2H3,(H,30,35)/t20-,21+,22+,24-/m0/s1
InChIKeyDAEJBVGKXORYTL-NXYDZRKXSA-N
MW512.58 g/mol
LogP1.79
Rot. Bonds8

About cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide

cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide (PubChem CID 129256207) has the molecular formula C27H33FN4O5 and a molecular weight of 512.58 g/mol. Its IUPAC name is cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide
PubChem CID129256207
Molecular FormulaC27H33FN4O5
Molecular Weight512.58 g/mol
Exact Mass512.24
IUPAC Namecis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide
SMILESCN(C)C(=O)[C@@H]1C[C@@H]1C(=O)Nc1cccc(-c2ccc(O[C@H]3CCN(C(=O)CO)C[C@H]3F)c(CN)c2)c1
InChIInChI=1S/C27H33FN4O5/c1-31(2)27(36)21-12-20(21)26(35)30-19-5-3-4-16(11-19)17-6-7-23(18(10-17)13-29)37-24-8-9-32(14-22(24)28)25(34)15-33/h3-7,10-11,20-22,24,33H,8-9,12-15,29H2,1-2H3,(H,30,35)/t20-,21+,22+,24-/m0/s1
InChIKeyDAEJBVGKXORYTL-NXYDZRKXSA-N
XLogP1.79
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide?
The IUPAC name of cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide (CID 129256207) is cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide.
What is the SMILES notation for cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide?
The canonical SMILES for cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide is CN(C)C(=O)[C@@H]1C[C@@H]1C(=O)Nc1cccc(-c2ccc(O[C@H]3CCN(C(=O)CO)C[C@H]3F)c(CN)c2)c1.
What is the InChIKey of cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide?
The InChIKey is DAEJBVGKXORYTL-NXYDZRKXSA-N. The full InChI is InChI=1S/C27H33FN4O5/c1-31(2)27(36)21-12-20(21)26(35)30-19-5-3-4-16(11-19)17-6-7-23(18(10-17)13-29)37-24-8-9-32(14-22(24)28)25(34)15-33/h3-7,10-11,20-22,24,33H,8-9,12-15,29H2,1-2H3,(H,30,35)/t20-,21+,22+,24-/m0/s1.
What are the key properties of cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide?
cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide has a molecular weight of 512.58 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 129256207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).