3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid

C29H33F3N2O5 — CID 11168782

IUPAC3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid
SMILESC[C@H](O)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(c3cccc(C(=O)O)c3)CC2)C1
InChIInChI=1S/C29H33F3N2O5/c1-18(35)28(27(38)34-16-22-14-23(29(30,31)32)5-6-25(22)39-17-34)10-7-24(15-28)33-11-8-19(9-12-33)20-3-2-4-21(13-20)26(36)37/h2-6,13-14,18-19,24,35H,7-12,15-17H2,1H3,(H,36,37)/t18-,24+,28-/m0/s1
InChIKeyRRAHIWFISWYDKA-WPKWZQBGSA-N
MW546.59 g/mol
LogP4.88
Rot. Bonds5

About 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid

3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid (PubChem CID 11168782) has the molecular formula C29H33F3N2O5 and a molecular weight of 546.59 g/mol. Its IUPAC name is 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid
PubChem CID11168782
Molecular FormulaC29H33F3N2O5
Molecular Weight546.59 g/mol
Exact Mass546.23
IUPAC Name3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid
SMILESC[C@H](O)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(c3cccc(C(=O)O)c3)CC2)C1
InChIInChI=1S/C29H33F3N2O5/c1-18(35)28(27(38)34-16-22-14-23(29(30,31)32)5-6-25(22)39-17-34)10-7-24(15-28)33-11-8-19(9-12-33)20-3-2-4-21(13-20)26(36)37/h2-6,13-14,18-19,24,35H,7-12,15-17H2,1H3,(H,36,37)/t18-,24+,28-/m0/s1
InChIKeyRRAHIWFISWYDKA-WPKWZQBGSA-N
XLogP4.88
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid?
The IUPAC name of 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid (CID 11168782) is 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid is C[C@H](O)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(c3cccc(C(=O)O)c3)CC2)C1.
What is the InChIKey of 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid?
The InChIKey is RRAHIWFISWYDKA-WPKWZQBGSA-N. The full InChI is InChI=1S/C29H33F3N2O5/c1-18(35)28(27(38)34-16-22-14-23(29(30,31)32)5-6-25(22)39-17-34)10-7-24(15-28)33-11-8-19(9-12-33)20-3-2-4-21(13-20)26(36)37/h2-6,13-14,18-19,24,35H,7-12,15-17H2,1H3,(H,36,37)/t18-,24+,28-/m0/s1.
What are the key properties of 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid?
3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid has a molecular weight of 546.59 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 11168782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).