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

C24H27F2N3O4 — CID 129256256

IUPACtrans-(1S,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide
SMILESNCc1cc(-c2cccc(NC(=O)[C@@H]3C[C@H]3F)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C24H27F2N3O4/c25-19-10-18(19)24(32)28-17-3-1-2-14(9-17)15-4-5-21(16(8-15)11-27)33-22-6-7-29(12-20(22)26)23(31)13-30/h1-5,8-9,18-20,22,30H,6-7,10-13,27H2,(H,28,32)/t18-,19-,20-,22+/m1/s1
InChIKeyYNQWQNKQQVTZKS-VMBXEPDQSA-N
MW459.49 g/mol
LogP2.42
Rot. Bonds7

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

trans-(1S,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 129256256) has the molecular formula C24H27F2N3O4 and a molecular weight of 459.49 g/mol. Its IUPAC name is trans-(1S,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide
PubChem CID129256256
Molecular FormulaC24H27F2N3O4
Molecular Weight459.49 g/mol
Exact Mass459.20
IUPAC Nametrans-(1S,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide
SMILESNCc1cc(-c2cccc(NC(=O)[C@@H]3C[C@H]3F)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C24H27F2N3O4/c25-19-10-18(19)24(32)28-17-3-1-2-14(9-17)15-4-5-21(16(8-15)11-27)33-22-6-7-29(12-20(22)26)23(31)13-30/h1-5,8-9,18-20,22,30H,6-7,10-13,27H2,(H,28,32)/t18-,19-,20-,22+/m1/s1
InChIKeyYNQWQNKQQVTZKS-VMBXEPDQSA-N
XLogP2.42
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide (CID 129256256) is trans-(1S,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide is NCc1cc(-c2cccc(NC(=O)[C@@H]3C[C@H]3F)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.
What is the InChIKey of trans-(1S,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is YNQWQNKQQVTZKS-VMBXEPDQSA-N. The full InChI is InChI=1S/C24H27F2N3O4/c25-19-10-18(19)24(32)28-17-3-1-2-14(9-17)15-4-5-21(16(8-15)11-27)33-22-6-7-29(12-20(22)26)23(31)13-30/h1-5,8-9,18-20,22,30H,6-7,10-13,27H2,(H,28,32)/t18-,19-,20-,22+/m1/s1.
What are the key properties of trans-(1S,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide?
trans-(1S,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 459.49 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 129256256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).