3-fluoro-5-[3-methyl-1-[(1S)-3-(trifluoromethyl)-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopent-3-en-1-yl]piperidin-4-yl]benzoic acid

C29H27F7N2O4 — CID 89085058

IUPAC3-fluoro-5-[3-methyl-1-[(1S)-3-(trifluoromethyl)-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopent-3-en-1-yl]piperidin-4-yl]benzoic acid
SMILESCC1CN([C@H]2CC(C(=O)N3COc4ccc(C(F)(F)F)cc4C3)=C(C(F)(F)F)C2)CCC1c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C29H27F7N2O4/c1-15-12-37(5-4-22(15)16-6-17(27(40)41)9-20(30)8-16)21-10-23(24(11-21)29(34,35)36)26(39)38-13-18-7-19(28(31,32)33)2-3-25(18)42-14-38/h2-3,6-9,15,21-22H,4-5,10-14H2,1H3,(H,40,41)/t15?,21-,22?/m0/s1
InChIKeyKRWIKDXYFSUEEU-DKXYKWQCSA-N
MW600.53 g/mol
LogP6.37
Rot. Bonds4

About 3-fluoro-5-[3-methyl-1-[(1S)-3-(trifluoromethyl)-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopent-3-en-1-yl]piperidin-4-yl]benzoic acid

3-fluoro-5-[3-methyl-1-[(1S)-3-(trifluoromethyl)-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopent-3-en-1-yl]piperidin-4-yl]benzoic acid (PubChem CID 89085058) has the molecular formula C29H27F7N2O4 and a molecular weight of 600.53 g/mol. Its IUPAC name is 3-fluoro-5-[3-methyl-1-[(1S)-3-(trifluoromethyl)-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopent-3-en-1-yl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[3-methyl-1-[(1S)-3-(trifluoromethyl)-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopent-3-en-1-yl]piperidin-4-yl]benzoic acid
PubChem CID89085058
Molecular FormulaC29H27F7N2O4
Molecular Weight600.53 g/mol
Exact Mass600.19
IUPAC Name3-fluoro-5-[3-methyl-1-[(1S)-3-(trifluoromethyl)-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopent-3-en-1-yl]piperidin-4-yl]benzoic acid
SMILESCC1CN([C@H]2CC(C(=O)N3COc4ccc(C(F)(F)F)cc4C3)=C(C(F)(F)F)C2)CCC1c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C29H27F7N2O4/c1-15-12-37(5-4-22(15)16-6-17(27(40)41)9-20(30)8-16)21-10-23(24(11-21)29(34,35)36)26(39)38-13-18-7-19(28(31,32)33)2-3-25(18)42-14-38/h2-3,6-9,15,21-22H,4-5,10-14H2,1H3,(H,40,41)/t15?,21-,22?/m0/s1
InChIKeyKRWIKDXYFSUEEU-DKXYKWQCSA-N
XLogP6.37
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.53
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-5-[3-methyl-1-[(1S)-3-(trifluoromethyl)-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopent-3-en-1-yl]piperidin-4-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[3-methyl-1-[(1S)-3-(trifluoromethyl)-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopent-3-en-1-yl]piperidin-4-yl]benzoic acid?
The IUPAC name of 3-fluoro-5-[3-methyl-1-[(1S)-3-(trifluoromethyl)-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopent-3-en-1-yl]piperidin-4-yl]benzoic acid (CID 89085058) is 3-fluoro-5-[3-methyl-1-[(1S)-3-(trifluoromethyl)-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopent-3-en-1-yl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[3-methyl-1-[(1S)-3-(trifluoromethyl)-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopent-3-en-1-yl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[3-methyl-1-[(1S)-3-(trifluoromethyl)-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopent-3-en-1-yl]piperidin-4-yl]benzoic acid is CC1CN([C@H]2CC(C(=O)N3COc4ccc(C(F)(F)F)cc4C3)=C(C(F)(F)F)C2)CCC1c1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-fluoro-5-[3-methyl-1-[(1S)-3-(trifluoromethyl)-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopent-3-en-1-yl]piperidin-4-yl]benzoic acid?
The InChIKey is KRWIKDXYFSUEEU-DKXYKWQCSA-N. The full InChI is InChI=1S/C29H27F7N2O4/c1-15-12-37(5-4-22(15)16-6-17(27(40)41)9-20(30)8-16)21-10-23(24(11-21)29(34,35)36)26(39)38-13-18-7-19(28(31,32)33)2-3-25(18)42-14-38/h2-3,6-9,15,21-22H,4-5,10-14H2,1H3,(H,40,41)/t15?,21-,22?/m0/s1.
What are the key properties of 3-fluoro-5-[3-methyl-1-[(1S)-3-(trifluoromethyl)-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopent-3-en-1-yl]piperidin-4-yl]benzoic acid?
3-fluoro-5-[3-methyl-1-[(1S)-3-(trifluoromethyl)-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopent-3-en-1-yl]piperidin-4-yl]benzoic acid has a molecular weight of 600.53 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[3-methyl-1-[(1S)-3-(trifluoromethyl)-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopent-3-en-1-yl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 89085058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).