(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid

C30H31F5N2O5 — CID 122700827

IUPAC(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(F)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C30H31F5N2O5/c31-21-5-1-17(2-6-21)23-8-10-36(14-24(23)27(38)39)22-7-9-29(42-15-22,19-3-4-19)28(40)37-13-18-11-20(30(33,34)35)12-25(32)26(18)41-16-37/h1-2,5-6,11-12,19,22-24H,3-4,7-10,13-16H2,(H,38,39)/t22-,23+,24-,29+/m1/s1
InChIKeyWIPLTNPPRNFOPM-HZTMJRFTSA-N
MW594.58 g/mol
LogP5.18
Rot. Bonds5

About (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid

(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid (PubChem CID 122700827) has the molecular formula C30H31F5N2O5 and a molecular weight of 594.58 g/mol. Its IUPAC name is (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
PubChem CID122700827
Molecular FormulaC30H31F5N2O5
Molecular Weight594.58 g/mol
Exact Mass594.22
IUPAC Name(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(F)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C30H31F5N2O5/c31-21-5-1-17(2-6-21)23-8-10-36(14-24(23)27(38)39)22-7-9-29(42-15-22,19-3-4-19)28(40)37-13-18-11-20(30(33,34)35)12-25(32)26(18)41-16-37/h1-2,5-6,11-12,19,22-24H,3-4,7-10,13-16H2,(H,38,39)/t22-,23+,24-,29+/m1/s1
InChIKeyWIPLTNPPRNFOPM-HZTMJRFTSA-N
XLogP5.18
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.58
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid (CID 122700827) is (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid is O=C(O)[C@@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(F)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The InChIKey is WIPLTNPPRNFOPM-HZTMJRFTSA-N. The full InChI is InChI=1S/C30H31F5N2O5/c31-21-5-1-17(2-6-21)23-8-10-36(14-24(23)27(38)39)22-7-9-29(42-15-22,19-3-4-19)28(40)37-13-18-11-20(30(33,34)35)12-25(32)26(18)41-16-37/h1-2,5-6,11-12,19,22-24H,3-4,7-10,13-16H2,(H,38,39)/t22-,23+,24-,29+/m1/s1.
What are the key properties of (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid has a molecular weight of 594.58 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122700827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).