N-[4-(2-amino-2-oxoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

C27H31F3N2O3 — CID 25018029

IUPACN-[4-(2-amino-2-oxoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CC(N)=O)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C27H31F3N2O3/c1-25(35,27(28,29)30)19-9-7-18(8-10-19)24(34)32(21-11-12-21)22-13-15-26(16-14-22,17-23(31)33)20-5-3-2-4-6-20/h2-10,21-22,35H,11-17H2,1H3,(H2,31,33)/t22?,25-,26?/m0/s1
InChIKeyHUDRNHDOXYDWCB-FQHXLYSSSA-N
MW488.55 g/mol
LogP4.82
Rot. Bonds7

About N-[4-(2-amino-2-oxoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

N-[4-(2-amino-2-oxoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 25018029) has the molecular formula C27H31F3N2O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is N-[4-(2-amino-2-oxoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-oxoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID25018029
Molecular FormulaC27H31F3N2O3
Molecular Weight488.55 g/mol
Exact Mass488.23
IUPAC NameN-[4-(2-amino-2-oxoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CC(N)=O)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C27H31F3N2O3/c1-25(35,27(28,29)30)19-9-7-18(8-10-19)24(34)32(21-11-12-21)22-13-15-26(16-14-22,17-23(31)33)20-5-3-2-4-6-20/h2-10,21-22,35H,11-17H2,1H3,(H2,31,33)/t22?,25-,26?/m0/s1
InChIKeyHUDRNHDOXYDWCB-FQHXLYSSSA-N
XLogP4.82
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-oxoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-[4-(2-amino-2-oxoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 25018029) is N-[4-(2-amino-2-oxoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-[4-(2-amino-2-oxoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-[4-(2-amino-2-oxoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CC(N)=O)(c3ccccc3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-[4-(2-amino-2-oxoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is HUDRNHDOXYDWCB-FQHXLYSSSA-N. The full InChI is InChI=1S/C27H31F3N2O3/c1-25(35,27(28,29)30)19-9-7-18(8-10-19)24(34)32(21-11-12-21)22-13-15-26(16-14-22,17-23(31)33)20-5-3-2-4-6-20/h2-10,21-22,35H,11-17H2,1H3,(H2,31,33)/t22?,25-,26?/m0/s1.
What are the key properties of N-[4-(2-amino-2-oxoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-[4-(2-amino-2-oxoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 488.55 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-oxoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 25018029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).