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

C24H27F2N3O4 — CID 129256205

IUPACN-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-fluorocyclopropane-1-carboxamide
SMILESNCc1cc(-c2cccc(NC(=O)C3(F)CC3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C24H27F2N3O4/c25-19-13-29(22(31)14-30)9-6-21(19)33-20-5-4-16(10-17(20)12-27)15-2-1-3-18(11-15)28-23(32)24(26)7-8-24/h1-5,10-11,19,21,30H,6-9,12-14,27H2,(H,28,32)/t19-,21+/m1/s1
InChIKeyQKUMYRJQMFFDNX-CTNGQTDRSA-N
MW459.49 g/mol
LogP2.56
Rot. Bonds7

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

N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 129256205) has the molecular formula C24H27F2N3O4 and a molecular weight of 459.49 g/mol. Its IUPAC name is N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-fluorocyclopropane-1-carboxamide
PubChem CID129256205
Molecular FormulaC24H27F2N3O4
Molecular Weight459.49 g/mol
Exact Mass459.20
IUPAC NameN-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-fluorocyclopropane-1-carboxamide
SMILESNCc1cc(-c2cccc(NC(=O)C3(F)CC3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C24H27F2N3O4/c25-19-13-29(22(31)14-30)9-6-21(19)33-20-5-4-16(10-17(20)12-27)15-2-1-3-18(11-15)28-23(32)24(26)7-8-24/h1-5,10-11,19,21,30H,6-9,12-14,27H2,(H,28,32)/t19-,21+/m1/s1
InChIKeyQKUMYRJQMFFDNX-CTNGQTDRSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-fluorocyclopropane-1-carboxamide (CID 129256205) is N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-fluorocyclopropane-1-carboxamide is NCc1cc(-c2cccc(NC(=O)C3(F)CC3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.
What is the InChIKey of N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-fluorocyclopropane-1-carboxamide?
The InChIKey is QKUMYRJQMFFDNX-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H27F2N3O4/c25-19-13-29(22(31)14-30)9-6-21(19)33-20-5-4-16(10-17(20)12-27)15-2-1-3-18(11-15)28-23(32)24(26)7-8-24/h1-5,10-11,19,21,30H,6-9,12-14,27H2,(H,28,32)/t19-,21+/m1/s1.
What are the key properties of N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-fluorocyclopropane-1-carboxamide?
N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 459.49 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 129256205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).