trans-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide

C25H29F2N3O4 — CID 129256266

IUPACtrans-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide
SMILESCOCC(=O)N1CC[C@H](Oc2ccc(-c3cccc(NC(=O)[C@H]4C[C@@H]4F)c3)cc2CN)[C@H](F)C1
InChIInChI=1S/C25H29F2N3O4/c1-33-14-24(31)30-8-7-23(21(27)13-30)34-22-6-5-16(9-17(22)12-28)15-3-2-4-18(10-15)29-25(32)19-11-20(19)26/h2-6,9-10,19-21,23H,7-8,11-14,28H2,1H3,(H,29,32)/t19-,20-,21+,23-/m0/s1
InChIKeyWZVLESNSMHHZSU-QXUYBEEESA-N
MW473.52 g/mol
LogP3.07
Rot. Bonds8

About trans-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide

trans-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 129256266) has the molecular formula C25H29F2N3O4 and a molecular weight of 473.52 g/mol. Its IUPAC name is trans-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide
PubChem CID129256266
Molecular FormulaC25H29F2N3O4
Molecular Weight473.52 g/mol
Exact Mass473.21
IUPAC Nametrans-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide
SMILESCOCC(=O)N1CC[C@H](Oc2ccc(-c3cccc(NC(=O)[C@H]4C[C@@H]4F)c3)cc2CN)[C@H](F)C1
InChIInChI=1S/C25H29F2N3O4/c1-33-14-24(31)30-8-7-23(21(27)13-30)34-22-6-5-16(9-17(22)12-28)15-3-2-4-18(10-15)29-25(32)19-11-20(19)26/h2-6,9-10,19-21,23H,7-8,11-14,28H2,1H3,(H,29,32)/t19-,20-,21+,23-/m0/s1
InChIKeyWZVLESNSMHHZSU-QXUYBEEESA-N
XLogP3.07
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide with MolForge

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Related Compounds

N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
CID 129256199
trans-(1S,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide
CID 159229886
(2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide
CID 129256465
N-[3-[3-(aminomethyl)-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-pyrrolidin-1-ylphenyl]phenyl]cyclopropanecarboxamide;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 161486075
2-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide
CID 129256477
cis-(1S,2S)-2-fluoro-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 129261128
(3R)-N-[3-(4-fluorophenyl)phenyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
CID 42595616
trans-(1S,2R)-2-fluoro-N-[6-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropane-1-carboxamide
CID 129261127
N-[4-[3-cyano-4-[3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]formamide
CID 129270870
N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
CID 129260989
(2R)-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide;methyl formate
CID 145336296
(2R)-2-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 129256398

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide (CID 129256266) is trans-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide is COCC(=O)N1CC[C@H](Oc2ccc(-c3cccc(NC(=O)[C@H]4C[C@@H]4F)c3)cc2CN)[C@H](F)C1.
What is the InChIKey of trans-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is WZVLESNSMHHZSU-QXUYBEEESA-N. The full InChI is InChI=1S/C25H29F2N3O4/c1-33-14-24(31)30-8-7-23(21(27)13-30)34-22-6-5-16(9-17(22)12-28)15-3-2-4-18(10-15)29-25(32)19-11-20(19)26/h2-6,9-10,19-21,23H,7-8,11-14,28H2,1H3,(H,29,32)/t19-,20-,21+,23-/m0/s1.
What are the key properties of trans-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide?
trans-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 473.52 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 129256266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).