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

C21H27F3N2O3 — CID 15986762

IUPACN-[4-(2-amino-2-oxoethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CCC(CC(N)=O)CC2)C2CC2)cc1)C(F)(F)F
InChIInChI=1S/C21H27F3N2O3/c1-20(29,21(22,23)24)15-6-4-14(5-7-15)19(28)26(17-10-11-17)16-8-2-13(3-9-16)12-18(25)27/h4-7,13,16-17,29H,2-3,8-12H2,1H3,(H2,25,27)/t13?,16?,20-/m0/s1
InChIKeyRXMBFCVAEARSOW-SKMDKRRUSA-N
MW412.45 g/mol
LogP3.50
Rot. Bonds6

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

N-[4-(2-amino-2-oxoethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 15986762) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[4-(2-amino-2-oxoethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-oxoethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID15986762
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC NameN-[4-(2-amino-2-oxoethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CCC(CC(N)=O)CC2)C2CC2)cc1)C(F)(F)F
InChIInChI=1S/C21H27F3N2O3/c1-20(29,21(22,23)24)15-6-4-14(5-7-15)19(28)26(17-10-11-17)16-8-2-13(3-9-16)12-18(25)27/h4-7,13,16-17,29H,2-3,8-12H2,1H3,(H2,25,27)/t13?,16?,20-/m0/s1
InChIKeyRXMBFCVAEARSOW-SKMDKRRUSA-N
XLogP3.50
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.50
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)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-[4-(2-amino-2-oxoethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 15986762) is N-[4-(2-amino-2-oxoethyl)cyclohexyl]-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)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-[4-(2-amino-2-oxoethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is C[C@](O)(c1ccc(C(=O)N(C2CCC(CC(N)=O)CC2)C2CC2)cc1)C(F)(F)F.
What is the InChIKey of N-[4-(2-amino-2-oxoethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is RXMBFCVAEARSOW-SKMDKRRUSA-N. The full InChI is InChI=1S/C21H27F3N2O3/c1-20(29,21(22,23)24)15-6-4-14(5-7-15)19(28)26(17-10-11-17)16-8-2-13(3-9-16)12-18(25)27/h4-7,13,16-17,29H,2-3,8-12H2,1H3,(H2,25,27)/t13?,16?,20-/m0/s1.
What are the key properties of N-[4-(2-amino-2-oxoethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-[4-(2-amino-2-oxoethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 412.45 g/mol, XLogP of 3.50, 6 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)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 15986762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).