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

C25H26BrF4N3O2 — CID 68755765

IUPACN-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylcyclopropane-1-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(Br)cc1)N(C(=O)C1(c2ccc(C(F)(F)F)cc2F)CC1)C1CCNCC1
InChIInChI=1S/C25H26BrF4N3O2/c26-17-4-1-15(2-5-17)13-21(22(31)34)33(18-7-11-32-12-8-18)23(35)24(9-10-24)19-6-3-16(14-20(19)27)25(28,29)30/h1-6,14,18,21,32H,7-13H2,(H2,31,34)/t21-/m0/s1
InChIKeyQFTCZOXLVXKQMG-NRFANRHFSA-N
MW556.40 g/mol
LogP4.32
Rot. Bonds7

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

N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylcyclopropane-1-carboxamide (PubChem CID 68755765) has the molecular formula C25H26BrF4N3O2 and a molecular weight of 556.40 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylcyclopropane-1-carboxamide
PubChem CID68755765
Molecular FormulaC25H26BrF4N3O2
Molecular Weight556.40 g/mol
Exact Mass555.11
IUPAC NameN-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylcyclopropane-1-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(Br)cc1)N(C(=O)C1(c2ccc(C(F)(F)F)cc2F)CC1)C1CCNCC1
InChIInChI=1S/C25H26BrF4N3O2/c26-17-4-1-15(2-5-17)13-21(22(31)34)33(18-7-11-32-12-8-18)23(35)24(9-10-24)19-6-3-16(14-20(19)27)25(28,29)30/h1-6,14,18,21,32H,7-13H2,(H2,31,34)/t21-/m0/s1
InChIKeyQFTCZOXLVXKQMG-NRFANRHFSA-N
XLogP4.32
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.40
LogP ≤ 54.32
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-[2-fluoro-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylcyclopropane-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylcyclopropane-1-carboxamide (CID 68755765) is N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylcyclopropane-1-carboxamide is NC(=O)[C@H](Cc1ccc(Br)cc1)N(C(=O)C1(c2ccc(C(F)(F)F)cc2F)CC1)C1CCNCC1.
What is the InChIKey of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylcyclopropane-1-carboxamide?
The InChIKey is QFTCZOXLVXKQMG-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26BrF4N3O2/c26-17-4-1-15(2-5-17)13-21(22(31)34)33(18-7-11-32-12-8-18)23(35)24(9-10-24)19-6-3-16(14-20(19)27)25(28,29)30/h1-6,14,18,21,32H,7-13H2,(H2,31,34)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylcyclopropane-1-carboxamide?
N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylcyclopropane-1-carboxamide has a molecular weight of 556.40 g/mol, XLogP of 4.32, 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-[2-fluoro-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 68755765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).