2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid

C23H31F3N4O4 — CID 28959820

IUPAC2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
SMILESNC(=O)C1CCN(CC[C@H]2CN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC[C@H]2CC(=O)O)CC1
InChIInChI=1S/C23H31F3N4O4/c24-23(25,26)18-1-3-19(4-2-18)28-22(34)30-12-8-16(13-20(31)32)17(14-30)7-11-29-9-5-15(6-10-29)21(27)33/h1-4,15-17H,5-14H2,(H2,27,33)(H,28,34)(H,31,32)/t16-,17-/m0/s1
InChIKeyRWPJTJSCQGPYSI-IRXDYDNUSA-N
MW484.52 g/mol
LogP3.24
Rot. Bonds7

About 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid (PubChem CID 28959820) has the molecular formula C23H31F3N4O4 and a molecular weight of 484.52 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
PubChem CID28959820
Molecular FormulaC23H31F3N4O4
Molecular Weight484.52 g/mol
Exact Mass484.23
IUPAC Name2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
SMILESNC(=O)C1CCN(CC[C@H]2CN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC[C@H]2CC(=O)O)CC1
InChIInChI=1S/C23H31F3N4O4/c24-23(25,26)18-1-3-19(4-2-18)28-22(34)30-12-8-16(13-20(31)32)17(14-30)7-11-29-9-5-15(6-10-29)21(27)33/h1-4,15-17H,5-14H2,(H2,27,33)(H,28,34)(H,31,32)/t16-,17-/m0/s1
InChIKeyRWPJTJSCQGPYSI-IRXDYDNUSA-N
XLogP3.24
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-p-Tolylcarbamoyl-piperidine-3-carboxylic acid
CID 3153620
2-[1-[2-Oxo-2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid
CID 118409171
2-[(3R,4S)-1-[(4-fluorophenyl)carbamoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
CID 28959762
2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
CID 25313370
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)-1-(2,2-dimethylpropanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313281
2-[(3R,4S)-1-(cyclobutanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313302
2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313308
2-[(3R,4S)-1-(cyclohexylcarbamoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 28959971
2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
CID 45360498
2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
CID 28959550

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid (CID 28959820) is 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid is NC(=O)C1CCN(CC[C@H]2CN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC[C@H]2CC(=O)O)CC1.
What is the InChIKey of 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
The InChIKey is RWPJTJSCQGPYSI-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H31F3N4O4/c24-23(25,26)18-1-3-19(4-2-18)28-22(34)30-12-8-16(13-20(31)32)17(14-30)7-11-29-9-5-15(6-10-29)21(27)33/h1-4,15-17H,5-14H2,(H2,27,33)(H,28,34)(H,31,32)/t16-,17-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid has a molecular weight of 484.52 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).