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

C23H31F3N4O4 — CID 28959819

IUPAC2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-ium-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetate
SMILESNC(=O)C1CC[NH+](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
LogP0.49
Rot. Bonds7

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

2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-ium-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetate (PubChem CID 28959819) 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-ium-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-ium-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetate
PubChem CID28959819
Molecular FormulaC23H31F3N4O4
Molecular Weight484.52 g/mol
Exact Mass484.23
IUPAC Name2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-ium-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetate
SMILESNC(=O)C1CC[NH+](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
XLogP0.49
TPSA120.00 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 ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(Oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 118409097
N-phenyl-4-[3-(trifluoromethyl)piperidine-1-carbonyl]piperidine-1-carboxamide
CID 24818012
N1'-[4-(Trifluoromethyl)phenyl]-[1,4'-bipiperidine]-1',4'-dicarboxamide
CID 16012833
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
(3R,4S)-4-(2-anilino-2-oxoethyl)-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 11912394
2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
CID 25313370
(3R,4S)-3-ethyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 11912392
(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 11912400
2-[(3R,4S)-3-ethyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
CID 11912405
(3R,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 11912477
(3R,4S)-3-ethyl-4-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 11912520

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-ium-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetate?
The IUPAC name of 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-ium-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetate (CID 28959819) is 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-ium-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetate.
What is the SMILES notation for 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-ium-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetate?
The canonical SMILES for 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-ium-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetate is NC(=O)C1CC[NH+](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-ium-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetate?
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-ium-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetate?
2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-ium-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetate has a molecular weight of 484.52 g/mol, XLogP of 0.49, 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-ium-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetate is sourced from PubChem (CID 28959819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).