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

C27H27ClF7N3O3 — CID 87627544

IUPAC4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-chloro-4-fluorophenyl)piperidin-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]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C27H27ClF7N3O3/c1-36(24(39)16-10-17(26(30,31)32)13-18(11-16)27(33,34)35)23-6-9-38(19-4-7-37(8-5-19)25(40)41)14-20(23)15-2-3-22(29)21(28)12-15/h2-3,10-13,19-20,23H,4-9,14H2,1H3,(H,40,41)/t20-,23+/m0/s1
InChIKeyGUAXYYAGKSHIMT-NZQKXSOJSA-N
MW609.97 g/mol
LogP6.59
Rot. Bonds4

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

4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-chloro-4-fluorophenyl)piperidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 87627544) has the molecular formula C27H27ClF7N3O3 and a molecular weight of 609.97 g/mol. Its IUPAC name is 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-chloro-4-fluorophenyl)piperidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-chloro-4-fluorophenyl)piperidin-1-yl]piperidine-1-carboxylic acid
PubChem CID87627544
Molecular FormulaC27H27ClF7N3O3
Molecular Weight609.97 g/mol
Exact Mass609.16
IUPAC Name4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-chloro-4-fluorophenyl)piperidin-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]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C27H27ClF7N3O3/c1-36(24(39)16-10-17(26(30,31)32)13-18(11-16)27(33,34)35)23-6-9-38(19-4-7-37(8-5-19)25(40)41)14-20(23)15-2-3-22(29)21(28)12-15/h2-3,10-13,19-20,23H,4-9,14H2,1H3,(H,40,41)/t20-,23+/m0/s1
InChIKeyGUAXYYAGKSHIMT-NZQKXSOJSA-N
XLogP6.59
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.97
LogP ≤ 56.59
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-(3-chloro-4-fluorophenyl)piperidin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-chloro-4-fluorophenyl)piperidin-1-yl]piperidine-1-carboxylic acid (CID 87627544) is 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-chloro-4-fluorophenyl)piperidin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-chloro-4-fluorophenyl)piperidin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-chloro-4-fluorophenyl)piperidin-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]1c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-chloro-4-fluorophenyl)piperidin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is GUAXYYAGKSHIMT-NZQKXSOJSA-N. The full InChI is InChI=1S/C27H27ClF7N3O3/c1-36(24(39)16-10-17(26(30,31)32)13-18(11-16)27(33,34)35)23-6-9-38(19-4-7-37(8-5-19)25(40)41)14-20(23)15-2-3-22(29)21(28)12-15/h2-3,10-13,19-20,23H,4-9,14H2,1H3,(H,40,41)/t20-,23+/m0/s1.
What are the key properties of 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-chloro-4-fluorophenyl)piperidin-1-yl]piperidine-1-carboxylic acid?
4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-chloro-4-fluorophenyl)piperidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 609.97 g/mol, XLogP of 6.59, 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-(3-chloro-4-fluorophenyl)piperidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87627544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).