3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid

C33H39F4N3O4 — CID 122700537

IUPAC3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid
SMILESC[C@H]1CN([C@@H]2CC[C@@](C(=O)N3CCN(c4cc(F)cc(C(F)(F)F)c4)CC3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1
InChIInChI=1S/C33H39F4N3O4/c1-21-19-40(10-8-29(21)22-3-2-4-23(15-22)30(41)42)27-7-9-32(44-20-27,24-5-6-24)31(43)39-13-11-38(12-14-39)28-17-25(33(35,36)37)16-26(34)18-28/h2-4,15-18,21,24,27,29H,5-14,19-20H2,1H3,(H,41,42)/t21-,27+,29-,32-/m0/s1
InChIKeyNICFAOOFVXDPJQ-YRQCHJOISA-N
MW617.68 g/mol
LogP5.64
Rot. Bonds6

About 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid

3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid (PubChem CID 122700537) has the molecular formula C33H39F4N3O4 and a molecular weight of 617.68 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid
PubChem CID122700537
Molecular FormulaC33H39F4N3O4
Molecular Weight617.68 g/mol
Exact Mass617.29
IUPAC Name3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid
SMILESC[C@H]1CN([C@@H]2CC[C@@](C(=O)N3CCN(c4cc(F)cc(C(F)(F)F)c4)CC3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1
InChIInChI=1S/C33H39F4N3O4/c1-21-19-40(10-8-29(21)22-3-2-4-23(15-22)30(41)42)27-7-9-32(44-20-27,24-5-6-24)31(43)39-13-11-38(12-14-39)28-17-25(33(35,36)37)16-26(34)18-28/h2-4,15-18,21,24,27,29H,5-14,19-20H2,1H3,(H,41,42)/t21-,27+,29-,32-/m0/s1
InChIKeyNICFAOOFVXDPJQ-YRQCHJOISA-N
XLogP5.64
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.68
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid?
The IUPAC name of 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid (CID 122700537) is 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid?
The canonical SMILES for 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid is C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3CCN(c4cc(F)cc(C(F)(F)F)c4)CC3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid?
The InChIKey is NICFAOOFVXDPJQ-YRQCHJOISA-N. The full InChI is InChI=1S/C33H39F4N3O4/c1-21-19-40(10-8-29(21)22-3-2-4-23(15-22)30(41)42)27-7-9-32(44-20-27,24-5-6-24)31(43)39-13-11-38(12-14-39)28-17-25(33(35,36)37)16-26(34)18-28/h2-4,15-18,21,24,27,29H,5-14,19-20H2,1H3,(H,41,42)/t21-,27+,29-,32-/m0/s1.
What are the key properties of 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid?
3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid has a molecular weight of 617.68 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid is sourced from PubChem (CID 122700537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).