4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinoline-4-carbonyloxy)piperidin-2-yl]methyl]benzoic acid

C32H24F6N2O5 — CID 57082881

IUPAC4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinoline-4-carbonyloxy)piperidin-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@@H]2C[C@@H](OC(=O)c3ccnc4ccccc34)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C32H24F6N2O5/c33-31(34,35)21-14-20(15-22(16-21)32(36,37)38)28(41)40-12-10-24(17-23(40)13-18-5-7-19(8-6-18)29(42)43)45-30(44)26-9-11-39-27-4-2-1-3-25(26)27/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,42,43)/t23-,24+/m1/s1
InChIKeyCYADDIFRQNLMJW-RPWUZVMVSA-N
MW630.54 g/mol
LogP7.04
Rot. Bonds6

About 4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinoline-4-carbonyloxy)piperidin-2-yl]methyl]benzoic acid

4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinoline-4-carbonyloxy)piperidin-2-yl]methyl]benzoic acid (PubChem CID 57082881) has the molecular formula C32H24F6N2O5 and a molecular weight of 630.54 g/mol. Its IUPAC name is 4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinoline-4-carbonyloxy)piperidin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinoline-4-carbonyloxy)piperidin-2-yl]methyl]benzoic acid
PubChem CID57082881
Molecular FormulaC32H24F6N2O5
Molecular Weight630.54 g/mol
Exact Mass630.16
IUPAC Name4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinoline-4-carbonyloxy)piperidin-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@@H]2C[C@@H](OC(=O)c3ccnc4ccccc34)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C32H24F6N2O5/c33-31(34,35)21-14-20(15-22(16-21)32(36,37)38)28(41)40-12-10-24(17-23(40)13-18-5-7-19(8-6-18)29(42)43)45-30(44)26-9-11-39-27-4-2-1-3-25(26)27/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,42,43)/t23-,24+/m1/s1
InChIKeyCYADDIFRQNLMJW-RPWUZVMVSA-N
XLogP7.04
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.54
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinoline-4-carbonyloxy)piperidin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinoline-4-carbonyloxy)piperidin-2-yl]methyl]benzoic acid (CID 57082881) is 4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinoline-4-carbonyloxy)piperidin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinoline-4-carbonyloxy)piperidin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinoline-4-carbonyloxy)piperidin-2-yl]methyl]benzoic acid is O=C(O)c1ccc(C[C@@H]2C[C@@H](OC(=O)c3ccnc4ccccc34)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinoline-4-carbonyloxy)piperidin-2-yl]methyl]benzoic acid?
The InChIKey is CYADDIFRQNLMJW-RPWUZVMVSA-N. The full InChI is InChI=1S/C32H24F6N2O5/c33-31(34,35)21-14-20(15-22(16-21)32(36,37)38)28(41)40-12-10-24(17-23(40)13-18-5-7-19(8-6-18)29(42)43)45-30(44)26-9-11-39-27-4-2-1-3-25(26)27/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,42,43)/t23-,24+/m1/s1.
What are the key properties of 4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinoline-4-carbonyloxy)piperidin-2-yl]methyl]benzoic acid?
4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinoline-4-carbonyloxy)piperidin-2-yl]methyl]benzoic acid has a molecular weight of 630.54 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinoline-4-carbonyloxy)piperidin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 57082881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).