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

C24H28FN3O4 — CID 129256221

IUPACN-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide
SMILESNCc1cc(-c2cccc(NC(=O)C3CC3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C24H28FN3O4/c25-20-13-28(23(30)14-29)9-8-22(20)32-21-7-6-17(10-18(21)12-26)16-2-1-3-19(11-16)27-24(31)15-4-5-15/h1-3,6-7,10-11,15,20,22,29H,4-5,8-9,12-14,26H2,(H,27,31)/t20-,22+/m1/s1
InChIKeyYKRQPQCYPQGJBE-IRLDBZIGSA-N
MW441.50 g/mol
LogP2.47
Rot. Bonds7

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

N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide (PubChem CID 129256221) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide
PubChem CID129256221
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC NameN-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide
SMILESNCc1cc(-c2cccc(NC(=O)C3CC3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C24H28FN3O4/c25-20-13-28(23(30)14-29)9-8-22(20)32-21-7-6-17(10-18(21)12-26)16-2-1-3-19(11-16)27-24(31)15-4-5-15/h1-3,6-7,10-11,15,20,22,29H,4-5,8-9,12-14,26H2,(H,27,31)/t20-,22+/m1/s1
InChIKeyYKRQPQCYPQGJBE-IRLDBZIGSA-N
XLogP2.47
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.47
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]cyclopropanecarboxamide?
The IUPAC name of N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide (CID 129256221) is N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide is NCc1cc(-c2cccc(NC(=O)C3CC3)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]cyclopropanecarboxamide?
The InChIKey is YKRQPQCYPQGJBE-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H28FN3O4/c25-20-13-28(23(30)14-29)9-8-22(20)32-21-7-6-17(10-18(21)12-26)16-2-1-3-19(11-16)27-24(31)15-4-5-15/h1-3,6-7,10-11,15,20,22,29H,4-5,8-9,12-14,26H2,(H,27,31)/t20-,22+/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]cyclopropanecarboxamide?
N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide has a molecular weight of 441.50 g/mol, XLogP of 2.47, 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]cyclopropanecarboxamide is sourced from PubChem (CID 129256221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).