4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-phenylpiperidin-1-yl]piperidine-1-carboxylic acid

C27H29F6N3O3 — CID 87627661

IUPAC4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-phenylpiperidin-1-yl]piperidine-1-carboxylic acid
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCN(C2CCN(C(=O)O)CC2)C[C@H]1c1ccccc1
InChIInChI=1S/C27H29F6N3O3/c1-34(24(37)18-13-19(26(28,29)30)15-20(14-18)27(31,32)33)23-9-12-36(16-22(23)17-5-3-2-4-6-17)21-7-10-35(11-8-21)25(38)39/h2-6,13-15,21-23H,7-12,16H2,1H3,(H,38,39)/t22-,23+/m0/s1
InChIKeyAAHXERVLGIHTPC-XZOQPEGZSA-N
MW557.54 g/mol
LogP5.80
Rot. Bonds4

About 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-phenylpiperidin-1-yl]piperidine-1-carboxylic acid

4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-phenylpiperidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 87627661) has the molecular formula C27H29F6N3O3 and a molecular weight of 557.54 g/mol. Its IUPAC name is 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-phenylpiperidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-phenylpiperidin-1-yl]piperidine-1-carboxylic acid
PubChem CID87627661
Molecular FormulaC27H29F6N3O3
Molecular Weight557.54 g/mol
Exact Mass557.21
IUPAC Name4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-phenylpiperidin-1-yl]piperidine-1-carboxylic acid
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCN(C2CCN(C(=O)O)CC2)C[C@H]1c1ccccc1
InChIInChI=1S/C27H29F6N3O3/c1-34(24(37)18-13-19(26(28,29)30)15-20(14-18)27(31,32)33)23-9-12-36(16-22(23)17-5-3-2-4-6-17)21-7-10-35(11-8-21)25(38)39/h2-6,13-15,21-23H,7-12,16H2,1H3,(H,38,39)/t22-,23+/m0/s1
InChIKeyAAHXERVLGIHTPC-XZOQPEGZSA-N
XLogP5.80
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.54
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-phenylpiperidin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-phenylpiperidin-1-yl]piperidine-1-carboxylic acid (CID 87627661) is 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-phenylpiperidin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-phenylpiperidin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-phenylpiperidin-1-yl]piperidine-1-carboxylic acid is CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCN(C2CCN(C(=O)O)CC2)C[C@H]1c1ccccc1.
What is the InChIKey of 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-phenylpiperidin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is AAHXERVLGIHTPC-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H29F6N3O3/c1-34(24(37)18-13-19(26(28,29)30)15-20(14-18)27(31,32)33)23-9-12-36(16-22(23)17-5-3-2-4-6-17)21-7-10-35(11-8-21)25(38)39/h2-6,13-15,21-23H,7-12,16H2,1H3,(H,38,39)/t22-,23+/m0/s1.
What are the key properties of 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-phenylpiperidin-1-yl]piperidine-1-carboxylic acid?
4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-phenylpiperidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 557.54 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-phenylpiperidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87627661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).