N-[4-(3-amino-3-oxopropyl)-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

C28H32F4N2O3 — CID 53319921

IUPACN-[4-(3-amino-3-oxopropyl)-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCC(N)=O)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C28H32F4N2O3/c1-26(37,28(30,31)32)19-4-2-18(3-5-19)25(36)34(22-10-11-22)23-12-15-27(16-13-23,17-14-24(33)35)20-6-8-21(29)9-7-20/h2-9,22-23,37H,10-17H2,1H3,(H2,33,35)/t23?,26-,27?/m0/s1
InChIKeyZEHMTRACVGXAFW-YJPOWDFOSA-N
MW520.57 g/mol
LogP5.35
Rot. Bonds8

About N-[4-(3-amino-3-oxopropyl)-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

N-[4-(3-amino-3-oxopropyl)-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 53319921) has the molecular formula C28H32F4N2O3 and a molecular weight of 520.57 g/mol. Its IUPAC name is N-[4-(3-amino-3-oxopropyl)-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-(3-amino-3-oxopropyl)-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID53319921
Molecular FormulaC28H32F4N2O3
Molecular Weight520.57 g/mol
Exact Mass520.23
IUPAC NameN-[4-(3-amino-3-oxopropyl)-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCC(N)=O)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C28H32F4N2O3/c1-26(37,28(30,31)32)19-4-2-18(3-5-19)25(36)34(22-10-11-22)23-12-15-27(16-13-23,17-14-24(33)35)20-6-8-21(29)9-7-20/h2-9,22-23,37H,10-17H2,1H3,(H2,33,35)/t23?,26-,27?/m0/s1
InChIKeyZEHMTRACVGXAFW-YJPOWDFOSA-N
XLogP5.35
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-3-oxopropyl)-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-[4-(3-amino-3-oxopropyl)-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 53319921) is N-[4-(3-amino-3-oxopropyl)-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-[4-(3-amino-3-oxopropyl)-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-[4-(3-amino-3-oxopropyl)-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCC(N)=O)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-[4-(3-amino-3-oxopropyl)-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is ZEHMTRACVGXAFW-YJPOWDFOSA-N. The full InChI is InChI=1S/C28H32F4N2O3/c1-26(37,28(30,31)32)19-4-2-18(3-5-19)25(36)34(22-10-11-22)23-12-15-27(16-13-23,17-14-24(33)35)20-6-8-21(29)9-7-20/h2-9,22-23,37H,10-17H2,1H3,(H2,33,35)/t23?,26-,27?/m0/s1.
What are the key properties of N-[4-(3-amino-3-oxopropyl)-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-[4-(3-amino-3-oxopropyl)-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 520.57 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-3-oxopropyl)-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 53319921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).