N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)-N-piperidin-4-ylcyclopropane-1-carboxamide

C24H27BrFN3O2 — CID 68756867

IUPACN-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)-N-piperidin-4-ylcyclopropane-1-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(Br)cc1)N(C(=O)C1(c2cccc(F)c2)CC1)C1CCNCC1
InChIInChI=1S/C24H27BrFN3O2/c25-18-6-4-16(5-7-18)14-21(22(27)30)29(20-8-12-28-13-9-20)23(31)24(10-11-24)17-2-1-3-19(26)15-17/h1-7,15,20-21,28H,8-14H2,(H2,27,30)/t21-/m0/s1
InChIKeyBINLVIDTSFEAPS-NRFANRHFSA-N
MW488.40 g/mol
LogP3.30
Rot. Bonds7

About N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)-N-piperidin-4-ylcyclopropane-1-carboxamide

N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)-N-piperidin-4-ylcyclopropane-1-carboxamide (PubChem CID 68756867) has the molecular formula C24H27BrFN3O2 and a molecular weight of 488.40 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)-N-piperidin-4-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)-N-piperidin-4-ylcyclopropane-1-carboxamide
PubChem CID68756867
Molecular FormulaC24H27BrFN3O2
Molecular Weight488.40 g/mol
Exact Mass487.13
IUPAC NameN-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)-N-piperidin-4-ylcyclopropane-1-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(Br)cc1)N(C(=O)C1(c2cccc(F)c2)CC1)C1CCNCC1
InChIInChI=1S/C24H27BrFN3O2/c25-18-6-4-16(5-7-18)14-21(22(27)30)29(20-8-12-28-13-9-20)23(31)24(10-11-24)17-2-1-3-19(26)15-17/h1-7,15,20-21,28H,8-14H2,(H2,27,30)/t21-/m0/s1
InChIKeyBINLVIDTSFEAPS-NRFANRHFSA-N
XLogP3.30
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.40
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)-N-piperidin-4-ylcyclopropane-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)-N-piperidin-4-ylcyclopropane-1-carboxamide (CID 68756867) is N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)-N-piperidin-4-ylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)-N-piperidin-4-ylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)-N-piperidin-4-ylcyclopropane-1-carboxamide is NC(=O)[C@H](Cc1ccc(Br)cc1)N(C(=O)C1(c2cccc(F)c2)CC1)C1CCNCC1.
What is the InChIKey of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)-N-piperidin-4-ylcyclopropane-1-carboxamide?
The InChIKey is BINLVIDTSFEAPS-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27BrFN3O2/c25-18-6-4-16(5-7-18)14-21(22(27)30)29(20-8-12-28-13-9-20)23(31)24(10-11-24)17-2-1-3-19(26)15-17/h1-7,15,20-21,28H,8-14H2,(H2,27,30)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)-N-piperidin-4-ylcyclopropane-1-carboxamide?
N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)-N-piperidin-4-ylcyclopropane-1-carboxamide has a molecular weight of 488.40 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)-N-piperidin-4-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 68756867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).