3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-(1,1-difluoroethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid

C33H37F5N2O5 — CID 131990437

IUPAC3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-(1,1-difluoroethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid
SMILESC[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(cc(C(F)(F)F)cc4C(C)(F)F)C3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1
InChIInChI=1S/C33H37F5N2O5/c1-19-15-39(11-9-26(19)20-4-3-5-21(12-20)29(41)42)25-8-10-32(45-17-25,23-6-7-23)30(43)40-16-22-13-24(33(36,37)38)14-27(31(2,34)35)28(22)44-18-40/h3-5,12-14,19,23,25-26H,6-11,15-18H2,1-2H3,(H,41,42)/t19-,25+,26-,32-/m0/s1
InChIKeyQCANRWBMNMBKSH-BJWBRBSJSA-N
MW636.66 g/mol
LogP6.65
Rot. Bonds6

About 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-(1,1-difluoroethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid

3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-(1,1-difluoroethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid (PubChem CID 131990437) has the molecular formula C33H37F5N2O5 and a molecular weight of 636.66 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-(1,1-difluoroethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-(1,1-difluoroethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid
PubChem CID131990437
Molecular FormulaC33H37F5N2O5
Molecular Weight636.66 g/mol
Exact Mass636.26
IUPAC Name3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-(1,1-difluoroethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid
SMILESC[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(cc(C(F)(F)F)cc4C(C)(F)F)C3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1
InChIInChI=1S/C33H37F5N2O5/c1-19-15-39(11-9-26(19)20-4-3-5-21(12-20)29(41)42)25-8-10-32(45-17-25,23-6-7-23)30(43)40-16-22-13-24(33(36,37)38)14-27(31(2,34)35)28(22)44-18-40/h3-5,12-14,19,23,25-26H,6-11,15-18H2,1-2H3,(H,41,42)/t19-,25+,26-,32-/m0/s1
InChIKeyQCANRWBMNMBKSH-BJWBRBSJSA-N
XLogP6.65
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.66
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-(1,1-difluoroethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-(1,1-difluoroethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid?
The IUPAC name of 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-(1,1-difluoroethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid (CID 131990437) is 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-(1,1-difluoroethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-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-[8-(1,1-difluoroethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid?
The canonical SMILES for 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-(1,1-difluoroethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid is C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(cc(C(F)(F)F)cc4C(C)(F)F)C3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-(1,1-difluoroethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid?
The InChIKey is QCANRWBMNMBKSH-BJWBRBSJSA-N. The full InChI is InChI=1S/C33H37F5N2O5/c1-19-15-39(11-9-26(19)20-4-3-5-21(12-20)29(41)42)25-8-10-32(45-17-25,23-6-7-23)30(43)40-16-22-13-24(33(36,37)38)14-27(31(2,34)35)28(22)44-18-40/h3-5,12-14,19,23,25-26H,6-11,15-18H2,1-2H3,(H,41,42)/t19-,25+,26-,32-/m0/s1.
What are the key properties of 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-(1,1-difluoroethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid?
3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-(1,1-difluoroethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid has a molecular weight of 636.66 g/mol, XLogP of 6.65, 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-[8-(1,1-difluoroethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid is sourced from PubChem (CID 131990437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).