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

C22H31FN4O4 — CID 28959814

IUPAC2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]acetic acid
SMILESNC(=O)C1CCN(CC[C@H]2CN(C(=O)Nc3ccc(F)cc3)CC[C@H]2CC(=O)O)CC1
InChIInChI=1S/C22H31FN4O4/c23-18-1-3-19(4-2-18)25-22(31)27-12-8-16(13-20(28)29)17(14-27)7-11-26-9-5-15(6-10-26)21(24)30/h1-4,15-17H,5-14H2,(H2,24,30)(H,25,31)(H,28,29)/t16-,17-/m0/s1
InChIKeyHMPBNDJJLYIZQT-IRXDYDNUSA-N
MW434.51 g/mol
LogP2.36
Rot. Bonds7

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

2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]acetic acid (PubChem CID 28959814) has the molecular formula C22H31FN4O4 and a molecular weight of 434.51 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]acetic acid
PubChem CID28959814
Molecular FormulaC22H31FN4O4
Molecular Weight434.51 g/mol
Exact Mass434.23
IUPAC Name2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]acetic acid
SMILESNC(=O)C1CCN(CC[C@H]2CN(C(=O)Nc3ccc(F)cc3)CC[C@H]2CC(=O)O)CC1
InChIInChI=1S/C22H31FN4O4/c23-18-1-3-19(4-2-18)25-22(31)27-12-8-16(13-20(28)29)17(14-27)7-11-26-9-5-15(6-10-26)21(24)30/h1-4,15-17H,5-14H2,(H2,24,30)(H,25,31)(H,28,29)/t16-,17-/m0/s1
InChIKeyHMPBNDJJLYIZQT-IRXDYDNUSA-N
XLogP2.36
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

1-(Phenylcarbamoyl)piperidine-3-carboxylic acid
CID 16226941
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-[(3R,4S)-3-ethyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
CID 11912405
Ethyl 1-[1-(phenylcarbamoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 24981764
2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313359
2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
CID 28959820
2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 28959910
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 28959922
2-[(3R,4S)-1-(cyclobutanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 28959926
2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 28959933
2-[(3R,4S)-1-(cyclohexylcarbamoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 28959971

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]acetic acid (CID 28959814) is 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]acetic acid is NC(=O)C1CCN(CC[C@H]2CN(C(=O)Nc3ccc(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-fluorophenyl)carbamoyl]piperidin-4-yl]acetic acid?
The InChIKey is HMPBNDJJLYIZQT-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H31FN4O4/c23-18-1-3-19(4-2-18)25-22(31)27-12-8-16(13-20(28)29)17(14-27)7-11-26-9-5-15(6-10-26)21(24)30/h1-4,15-17H,5-14H2,(H2,24,30)(H,25,31)(H,28,29)/t16-,17-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]acetic acid has a molecular weight of 434.51 g/mol, XLogP of 2.36, 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-fluorophenyl)carbamoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).