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

C24H31F3N2O3 — CID 25263222

IUPACN-[4-[(1-carbamoylcyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CCC(CC3(C(N)=O)CC3)CC2)C2CC2)cc1)C(F)(F)F
InChIInChI=1S/C24H31F3N2O3/c1-22(32,24(25,26)27)17-6-4-16(5-7-17)20(30)29(19-10-11-19)18-8-2-15(3-9-18)14-23(12-13-23)21(28)31/h4-7,15,18-19,32H,2-3,8-14H2,1H3,(H2,28,31)/t15?,18?,22-/m0/s1
InChIKeyTXSGIOUUDTVDCZ-URWDPPFZSA-N
MW452.52 g/mol
LogP4.28
Rot. Bonds7

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

N-[4-[(1-carbamoylcyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 25263222) has the molecular formula C24H31F3N2O3 and a molecular weight of 452.52 g/mol. Its IUPAC name is N-[4-[(1-carbamoylcyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[(1-carbamoylcyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID25263222
Molecular FormulaC24H31F3N2O3
Molecular Weight452.52 g/mol
Exact Mass452.23
IUPAC NameN-[4-[(1-carbamoylcyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CCC(CC3(C(N)=O)CC3)CC2)C2CC2)cc1)C(F)(F)F
InChIInChI=1S/C24H31F3N2O3/c1-22(32,24(25,26)27)17-6-4-16(5-7-17)20(30)29(19-10-11-19)18-8-2-15(3-9-18)14-23(12-13-23)21(28)31/h4-7,15,18-19,32H,2-3,8-14H2,1H3,(H2,28,31)/t15?,18?,22-/m0/s1
InChIKeyTXSGIOUUDTVDCZ-URWDPPFZSA-N
XLogP4.28
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-carbamoylcyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-[4-[(1-carbamoylcyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 25263222) is N-[4-[(1-carbamoylcyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-[4-[(1-carbamoylcyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-[4-[(1-carbamoylcyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is C[C@](O)(c1ccc(C(=O)N(C2CCC(CC3(C(N)=O)CC3)CC2)C2CC2)cc1)C(F)(F)F.
What is the InChIKey of N-[4-[(1-carbamoylcyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is TXSGIOUUDTVDCZ-URWDPPFZSA-N. The full InChI is InChI=1S/C24H31F3N2O3/c1-22(32,24(25,26)27)17-6-4-16(5-7-17)20(30)29(19-10-11-19)18-8-2-15(3-9-18)14-23(12-13-23)21(28)31/h4-7,15,18-19,32H,2-3,8-14H2,1H3,(H2,28,31)/t15?,18?,22-/m0/s1.
What are the key properties of N-[4-[(1-carbamoylcyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-[4-[(1-carbamoylcyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 452.52 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-carbamoylcyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 25263222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).