2-[1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid

C23H30F3N3O4 — CID 118409171

IUPAC2-[1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N2CCC(NC(=O)Nc3ccc(C(F)(F)F)cc3)CC2)CCCCC1
InChIInChI=1S/C23H30F3N3O4/c24-23(25,26)16-4-6-17(7-5-16)27-21(33)28-18-8-12-29(13-9-18)19(30)14-22(15-20(31)32)10-2-1-3-11-22/h4-7,18H,1-3,8-15H2,(H,31,32)(H2,27,28,33)
InChIKeyIRHAHHZPYDHOTB-UHFFFAOYSA-N
MW469.50 g/mol
LogP4.63
Rot. Bonds6

About 2-[1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid

2-[1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid (PubChem CID 118409171) has the molecular formula C23H30F3N3O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-[1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid
PubChem CID118409171
Molecular FormulaC23H30F3N3O4
Molecular Weight469.50 g/mol
Exact Mass469.22
IUPAC Name2-[1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N2CCC(NC(=O)Nc3ccc(C(F)(F)F)cc3)CC2)CCCCC1
InChIInChI=1S/C23H30F3N3O4/c24-23(25,26)16-4-6-17(7-5-16)27-21(33)28-18-8-12-29(13-9-18)19(30)14-22(15-20(31)32)10-2-1-3-11-22/h4-7,18H,1-3,8-15H2,(H,31,32)(H2,27,28,33)
InChIKeyIRHAHHZPYDHOTB-UHFFFAOYSA-N
XLogP4.63
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid with MolForge

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Related Compounds

5-[(1-{2-[4-(3-o-Tolyl-ureido)-phenyl]-acetyl}-piperidine-2-carbonyl)-amino]-pentanoic acid
CID 44392271
2-[1-[[4-(Aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 145948473
(2S)-3-phenyl-2-[({[4-(trifluoromethyl)phenyl]amino}carbonyl) amino]propanoic acid
CID 22161394
3-[1-((S)-4-Methyl-2-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetylamino}-pentanoyl)-piperidin-3-yl]-propionic acid
CID 10208952
2-[[4-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoic acid
CID 127052763
2-[(3R,4S)-3-ethyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
CID 11912405
2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
CID 28959820
2-[1-[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl]cyclohexyl]acetic acid
CID 2738309
2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 7156624
Ethyl 6-{4-[benzyl(ethyl)amino]phenyl}-4-hydroxy-2-oxo-4-(trifluoromethyl)hexahydro-5-pyrimidinecarboxylate
CID 4104909
2-[1-[2-Oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclopentyl]acetic acid
CID 6735000
ethyl 4-(tetrahydro-2H-pyran-2-ylmethyl)-1-({[4-(trifluoromethyl)phenyl]amino}carbonyl)-4-piperidinecarboxylate
CID 45170683

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid (CID 118409171) is 2-[1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid is O=C(O)CC1(CC(=O)N2CCC(NC(=O)Nc3ccc(C(F)(F)F)cc3)CC2)CCCCC1.
What is the InChIKey of 2-[1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid?
The InChIKey is IRHAHHZPYDHOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O4/c24-23(25,26)16-4-6-17(7-5-16)27-21(33)28-18-8-12-29(13-9-18)19(30)14-22(15-20(31)32)10-2-1-3-11-22/h4-7,18H,1-3,8-15H2,(H,31,32)(H2,27,28,33).
What are the key properties of 2-[1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid?
2-[1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid has a molecular weight of 469.50 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 118409171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).