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

C25H30FN3O4 — CID 129256219

IUPACN-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3cccc(NC(=O)C4CC4)c3)cc2CN)[C@H](F)C1
InChIInChI=1S/C25H30FN3O4/c1-15(30)25(32)29-10-9-23(21(26)14-29)33-22-8-7-18(11-19(22)13-27)17-3-2-4-20(12-17)28-24(31)16-5-6-16/h2-4,7-8,11-12,15-16,21,23,30H,5-6,9-10,13-14,27H2,1H3,(H,28,31)/t15-,21+,23-/m0/s1
InChIKeyLMJHUFMJFHMOQA-XFEAKLGESA-N
MW455.53 g/mol
LogP2.86
Rot. Bonds7

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

N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide (PubChem CID 129256219) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide
PubChem CID129256219
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC NameN-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3cccc(NC(=O)C4CC4)c3)cc2CN)[C@H](F)C1
InChIInChI=1S/C25H30FN3O4/c1-15(30)25(32)29-10-9-23(21(26)14-29)33-22-8-7-18(11-19(22)13-27)17-3-2-4-20(12-17)28-24(31)16-5-6-16/h2-4,7-8,11-12,15-16,21,23,30H,5-6,9-10,13-14,27H2,1H3,(H,28,31)/t15-,21+,23-/m0/s1
InChIKeyLMJHUFMJFHMOQA-XFEAKLGESA-N
XLogP2.86
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.86
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-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide (CID 129256219) is N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide is C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3cccc(NC(=O)C4CC4)c3)cc2CN)[C@H](F)C1.
What is the InChIKey of N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide?
The InChIKey is LMJHUFMJFHMOQA-XFEAKLGESA-N. The full InChI is InChI=1S/C25H30FN3O4/c1-15(30)25(32)29-10-9-23(21(26)14-29)33-22-8-7-18(11-19(22)13-27)17-3-2-4-20(12-17)28-24(31)16-5-6-16/h2-4,7-8,11-12,15-16,21,23,30H,5-6,9-10,13-14,27H2,1H3,(H,28,31)/t15-,21+,23-/m0/s1.
What are the key properties of N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide?
N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide has a molecular weight of 455.53 g/mol, XLogP of 2.86, 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-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 129256219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).