(3S)-3-[(8R)-1-[(6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]butanoic acid

C31H42ClF3N2O5 — CID 134384232

IUPAC(3S)-3-[(8R)-1-[(6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]butanoic acid
SMILESC[C@@H]1CCC([C@@H](C)CC(=O)O)CCCN(C2CC[C@@](C(=O)N3COc4c(Cl)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)C1
InChIInChI=1S/C31H42ClF3N2O5/c1-19-5-6-21(20(2)12-27(38)39)4-3-11-36(15-19)25-9-10-30(42-17-25,23-7-8-23)29(40)37-16-22-13-24(31(33,34)35)14-26(32)28(22)41-18-37/h13-14,19-21,23,25H,3-12,15-18H2,1-2H3,(H,38,39)/t19-,20+,21?,25?,30+/m1/s1
InChIKeyAERKWLLVACIMFB-YJUXBBDQSA-N
MW615.13 g/mol
LogP6.60
Rot. Bonds6

About (3S)-3-[(8R)-1-[(6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]butanoic acid

(3S)-3-[(8R)-1-[(6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]butanoic acid (PubChem CID 134384232) has the molecular formula C31H42ClF3N2O5 and a molecular weight of 615.13 g/mol. Its IUPAC name is (3S)-3-[(8R)-1-[(6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[(8R)-1-[(6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]butanoic acid
PubChem CID134384232
Molecular FormulaC31H42ClF3N2O5
Molecular Weight615.13 g/mol
Exact Mass614.27
IUPAC Name(3S)-3-[(8R)-1-[(6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]butanoic acid
SMILESC[C@@H]1CCC([C@@H](C)CC(=O)O)CCCN(C2CC[C@@](C(=O)N3COc4c(Cl)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)C1
InChIInChI=1S/C31H42ClF3N2O5/c1-19-5-6-21(20(2)12-27(38)39)4-3-11-36(15-19)25-9-10-30(42-17-25,23-7-8-23)29(40)37-16-22-13-24(31(33,34)35)14-26(32)28(22)41-18-37/h13-14,19-21,23,25H,3-12,15-18H2,1-2H3,(H,38,39)/t19-,20+,21?,25?,30+/m1/s1
InChIKeyAERKWLLVACIMFB-YJUXBBDQSA-N
XLogP6.60
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.13
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[(8R)-1-[(6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(8R)-1-[(6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]butanoic acid?
The IUPAC name of (3S)-3-[(8R)-1-[(6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]butanoic acid (CID 134384232) is (3S)-3-[(8R)-1-[(6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]butanoic acid.
What is the SMILES notation for (3S)-3-[(8R)-1-[(6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]butanoic acid?
The canonical SMILES for (3S)-3-[(8R)-1-[(6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]butanoic acid is C[C@@H]1CCC([C@@H](C)CC(=O)O)CCCN(C2CC[C@@](C(=O)N3COc4c(Cl)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)C1.
What is the InChIKey of (3S)-3-[(8R)-1-[(6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]butanoic acid?
The InChIKey is AERKWLLVACIMFB-YJUXBBDQSA-N. The full InChI is InChI=1S/C31H42ClF3N2O5/c1-19-5-6-21(20(2)12-27(38)39)4-3-11-36(15-19)25-9-10-30(42-17-25,23-7-8-23)29(40)37-16-22-13-24(31(33,34)35)14-26(32)28(22)41-18-37/h13-14,19-21,23,25H,3-12,15-18H2,1-2H3,(H,38,39)/t19-,20+,21?,25?,30+/m1/s1.
What are the key properties of (3S)-3-[(8R)-1-[(6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]butanoic acid?
(3S)-3-[(8R)-1-[(6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]butanoic acid has a molecular weight of 615.13 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(8R)-1-[(6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]butanoic acid is sourced from PubChem (CID 134384232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).